chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
list | elements
list | elements_ratios
list | nelements
int32 | nsites
int32 | cell
list | positions
list | pbc
list | dimension_types
list | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
string | atomization_energy
float64 | cauchy_stress
string | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | energy
float64 | formation_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | property_object_metadata
string | property_object_metadata_id
string | property_object_last_modified
timestamp[ns] | property_object_hash
string | property_object_id
string | configuration_metadata
string | configuration_metadata_id
string | configuration_labels
list | configuration_names
list | configuration_dataset_ids
list | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
list | dataset_description
string | dataset_elements
list | dataset_nelements
int32 | dataset_nproperty_objects
int64 | dataset_nconfigurations
int32 | dataset_nsites
int64 | dataset_adsorption_energy_count
int64 | dataset_atomic_forces_count
int64 | dataset_atomization_energy_count
int64 | dataset_cauchy_stress_count
int64 | dataset_electronic_band_gap_count
int64 | dataset_energy_count
int64 | dataset_energy_mean
float64 | dataset_energy_variance
float64 | dataset_formation_energy_count
int64 | dataset_last_modified
timestamp[ns] | dataset_dimension_types
list | dataset_nperiodic_dimensions
list | dataset_publication_year
string | dataset_total_elements_ratios
list | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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"Yong-Chang Han",
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]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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C2H4O | C2H4O | A4B2C | [
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| [
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| 2025-07-02T18:52:48 | 3212189006974549654365023889458384522089566558697362721284155686640446831392774030683957263986752457485637340846838993415682794685356760829634548977779352 | CO_3212189006974549654365023 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
1,
1,
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1,
6,
6,
8
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| [
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| [
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| 0 | 12558028123094978817241478735239678517406069590637929751662679335984254804451783227724491689509166683395775224636653925746709358641546937515921283557578974 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,173.249741 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 4790249553866708467985197775822193836175811723384195790857892000312825250763100835428578862695969451788685346052339965157376476276675018023131727867047270 | PO_4790249553866708467985197 | null | null | null | [
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| 2025-07-02T18:52:48 | 13165801809277749430257700709340522173410088072169597289119287182244195138669643892649027647026848853548135152340663736222372683345564601805123641564197589 | CO_1316580180927774943025770 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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"Joel M. Bowman"
]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
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6,
6,
8
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| [
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| [
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| 0 | 10600221443016927144473425658983714756456790302015554117093945054488146232937263853252603188894190532362263406470465707605162355644796301221498788623390477 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,177.021889 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 8559757341535306155615686723220606093997742615619877435193579352907186162235956931550850683038099195716160073651532588975145947407665570983801068492107750 | PO_8559757341535306155615686 | null | null | null | [
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| [
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| 2025-07-02T18:52:48 | 7729060832277190641752765861374690411144382949518348943242783593874969721987008296777982448339330535987411250393618713623173750371765497865795314737459869 | CO_7729060832277190641752765 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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"Joel M. Bowman"
]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
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| [
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| [
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| 2025-07-02T18:52:48 | 11136692111688646393197464523068689623958297401288825835088759817865304460164423400464867433152689438023215277959523780680745483309241662731399405455597871 | CO_1113669211168864639319746 | QM-22_Acetaldehyde_singlet | [
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"Benjamin C. Shepler",
"Joel M. Bowman"
]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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C2H4O | C2H4O | A4B2C | [
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8
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| [
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| 2025-07-02T18:52:48 | 9528878257731463974672286093679233281099245958588231900232059419931298718911485946831102316527368707782077373274352671001556915956025309760522901595530294 | CO_9528878257731463974672286 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 0 | 2858736498642130821474863435063590746848093392844670984310095778452542255912296881171752533063963058096853259135153395955287949555263283352047170949494664 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,175.458998 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:51 | 2390421077163086502468380262502360740559687170067515119110155289556988405840531527571415161537073700339191040398801749363827092691398206297377849024377353 | PO_2390421077163086502468380 | null | null | null | [
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| 2025-07-02T18:52:48 | 9247012696036522833361879936808019375791363807846359580372272486404966684278720946229936011084511854368979350137493605448895183988195406669878447910328427 | CO_9247012696036522833361879 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 0 | 11267938194514756452637184194038606789406668830326293209712874755839793100113051126880353324797141729246949555315055982532223365705330742608402727819732668 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,173.977308 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:51 | 2064285924400125648060539693909455525458663392221535386067195258307272137546944111942029002073198496633247146121449265143925911852005872811850449151071976 | PO_2064285924400125648060539 | null | null | null | [
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| 2025-07-02T18:52:48 | 4040617428414470335684424203634992316657719204601224380418764148976255108377019398424457446555720055039831590885651806510829741238912407555207818103991449 | CO_4040617428414470335684424 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 0 | 8438972720535525665490205518811397715744969056439503349381218735946215370352210753502635674903901343352060157231887250300609266779585961146187447105030163 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,177.776652 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 5396593066835517858773721317125606057571359207676955335376739763336835290101847825235005654565124088059017952714486643018916489208669796187416908792006715 | PO_5396593066835517858773721 | null | null | null | [
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| 2025-07-02T18:52:48 | 5169588084212279767005976871101163842241996336735127272460644730225765610537818831252475896229833293551551312786429576401365240022046833113240917154636411 | CO_5169588084212279767005976 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
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| [
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| [
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| 0 | 684459215170673822042919691050787856781392641830528043540307729126155418454716177730717825683144956907267340823024114391752567661695245623800654367179573 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,169.632267 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:51 | 13179156276600242191005792672144668355147189859669455031826898864848384373981689585264389035455695009612066336777995296730622605390319916343323274671300664 | PO_1317915627660024219100579 | null | null | null | [
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| 2025-07-02T18:52:48 | 6408974992574476123460784876909399385919108666177947514348647219260769881683760769708094623024526462990097242875951132737823471996716324436342584559068715 | CO_6408974992574476123460784 | QM-22_Acetaldehyde_singlet | [
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]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
1,
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6,
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| [
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| [
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| 0 | 10936868969589733239357875177321720036742033882939470796167839114738189589425450205458429654723089302113166720838476086789862043506325148344588473966594520 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,169.394884 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 2491066802641442371398037190354317093291181337788042247761809856223545010273225190088051199434157911038004039508990179857807798889203884962302636122533253 | PO_2491066802641442371398037 | null | null | null | [
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| 2025-07-02T18:52:48 | 9043074543109101945356561886389214681751810374163126023466617208176579242395158573802860828505869010507572432514249532962350706113315565667736305131010602 | CO_9043074543109101945356561 | QM-22_Acetaldehyde_singlet | [
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"Benjamin C. Shepler",
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]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
1,
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6,
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8
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| [
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| [
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| 2025-07-02T18:52:48 | 9465136695288434512896493832340310473132772598798649484879980691199091382953625074383538367558327354120015089386980003930373771673068133002011499895118702 | CO_9465136695288434512896493 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 2025-07-02T18:52:48 | 8265587783941065457162069058741438650176883272262758975486120315063901594561348935627923963662005167766363417638994770542268500048457034572559122881184257 | CO_8265587783941065457162069 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 0 | 8411256243294857035033341790530246245063607204095501828063951559383646205600660874368451851234807312424189094980808107724114411403704583430126023160036526 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,174.275153 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:51 | 5279551687691060209153741540918106014357643561803664356440920968323580802831613746341497346159608183801568630226552920846087842164207662750595727512054880 | PO_5279551687691060209153741 | null | null | null | [
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| 2025-07-02T18:52:48 | 1553150190425439391766027098083461816264362557898982949574958653384603262458403660169436165004533290288740636106440889782196360110965135909021803845757617 | CO_1553150190425439391766027 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 0 | 7125236566048891918855366621284009959532869826799879190002499516482594765756628282245080933522649455854161833507511893186899620423928656126759925505014652 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,178.468999 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 4617659330612234711683533244152075850498742809697788671648451395407168585022025965058578187353915377817105940617838466127519992939639346360412287945914242 | PO_4617659330612234711683533 | null | null | null | [
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| 2025-07-02T18:52:48 | 2365689275160145856012535189872747714982834063250049812648685333931886151408175050294573144451090179037118178089771912427878673925958747815557633392443853 | CO_2365689275160145856012535 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
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| 0 | 5426149681739849020660337484173834338078608009976494135324229206510648153316230795607576543759816586801165243181302910325944258068332126639747245252738961 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,177.912711 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 11832594051824099829920702290121338208833340519107410357045233419239563134743582983174855776864020997598842178475093172705697270474809277043790560304980989 | PO_1183259405182409982992070 | null | null | null | [
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| 2025-07-02T18:52:48 | 6341140865539392220583722119347312924391850932266717117745855117926883148991730745839478803188384074540911905753259372381839896774658799156183902635612015 | CO_6341140865539392220583722 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
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| [
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| 2025-07-02T18:52:48 | 12992796576039400500726911313403131501553752791977090660921141118157139260201208903894446197683119046199980391749791831859989708104675536694550755805463515 | CO_1299279657603940050072691 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
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| 2025-07-02T18:52:48 | 13025046391748820489157168521534489907011173298598815255543099725779088793533778380423480508023923701898326938497140612592682901989329677342881502147854185 | CO_1302504639174882048915716 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 2025-07-02T18:52:48 | 436657109697868415329730232716282877626882718477804154312998357950404189629665377167460084998836254295349879388582232264900303168691699799974798955312676 | CO_4366571096978684153297302 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
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| 0 | 5759247080704588987214820218838215739769739058869108994622434460472032533712598671526330966964641634496867478915027169350827394362836000035947795007352723 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,177.162602 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 9048783569284891626931871916884301087397399112042516713679079149247846414369094909790682019178137856846461191848009816576595413097519122715021190496892049 | PO_9048783569284891626931871 | null | null | null | [
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| 2025-07-02T18:52:48 | 12371882401663835270556939872839585227876659968370224723153746683670859148371246842732068951951500701775739317446313026012024153221316250808472985787496012 | CO_1237188240166383527055693 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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C2H4O | C2H4O | A4B2C | [
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| 0 | 9277374960676520088034644893109167808560240922187312351225539276630811107215559209413382226000210468922805370056437884358685714675115340090756429722319162 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,170.781543 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:51 | 4049296280819134875981291321784681208141303998502470362879231447179676205614650006633919170468068245853435313593331554632305197213358833643058816527647675 | PO_4049296280819134875981291 | null | null | null | [
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| 2025-07-02T18:52:48 | 8049776973973421577230355561223462045666899275587338664274060575999094500297595448506204982474582252968464340143068151646798135967706529383934282346758538 | CO_8049776973973421577230355 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
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| [
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| 0 | 5264498332429321403136772062402699439869446308448243427218051670329324717217863432723961333345780596978598351563087115043732747742349232644642187719704850 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,176.786552 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:51 | 4783629833650133342154046354095485851529244139052048193274419463707795235677626329590997450804060892741906047095281626959914815459211525188565416687119951 | PO_4783629833650133342154046 | null | null | null | [
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| 2025-07-02T18:52:48 | 1409138776558045941457598583675064770056654404219232116388780743749859426349052100545580810317933824425931470229180275880590939517556137815150609479289569 | CO_1409138776558045941457598 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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C2H4O | C2H4O | A4B2C | [
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8
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| [
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| 2025-07-02T18:52:48 | 8983202626553577418183806637244976296597818944802878001203546004667259920020186879971880134204608311377672191178618266779167554463312158584096937268838082 | CO_8983202626553577418183806 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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C2H4O | C2H4O | A4B2C | [
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| 2025-07-02T18:52:48 | 13047360521541106488918990503276722907430222563296939437398646647384983567595938708105218510455836676177493472993073439563072822077981719539818075728712669 | CO_1304736052154110648891899 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 0 | 1446218725197628496293466143673098205471954767965044351687996225565617370968485025532727179134492582369237327250858707144603876369548361078724963826025359 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,175.567016 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:51 | 10803297963576269437029006744969689223739742330863712296067295483442819103747962984769961541508460758248065348159025130436063933540780421989666635351798980 | PO_1080329796357626943702900 | null | null | null | [
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| 2025-07-02T18:52:48 | 10546373595012567473637208167006657843486130338457297802274773261122760909632321770362099543457992698773956446197316102440191118141340931986798650083483799 | CO_1054637359501256747363720 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 0 | 12167674173006025581690857166315948192968543872069687380596448394587525522265574804358895106099355550261622220634954582845463781221638953824110484374660754 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,170.210493 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 7372629975045320319245776677165961309364054275029818726354302304572020243153218695011152093493002496128683933571582824230289206971382577893307167639055637 | PO_7372629975045320319245776 | null | null | null | [
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| 2025-07-02T18:52:48 | 7494608024270151947177172318287279889295932199863678683236157648957332650213954247072530206112973642854217775190292067323978894345413901988706035005571212 | CO_7494608024270151947177172 | QM-22_Acetaldehyde_singlet | [
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]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| [
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| [
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| 0 | 9735603698495755325803030365831064876700415368555244579843649900711605724181843560308393891693818899104857780639764979412822899471017029344154279193760412 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,176.899479 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 9220428048130049176268014687248474129627617873282591648229882934639820173502977494326223717441440887957542000656420555712767917506361271559837578600338912 | PO_9220428048130049176268014 | null | null | null | [
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| [
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| 2025-07-02T18:52:48 | 8911119457884280085559744616071675080411904806442442595588232129594670155330332652132088114025366969581221330351462518880358523826681166006296530730917442 | CO_8911119457884280085559744 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
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| [
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| [
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| 0 | 5522836193494519696938625884976205716974059028630888679748781682646321637785436501786302751747272146652677091917250138430589536624930241261450766365506437 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,174.54451 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:51 | 11737836189911946592527327814744307864504262605757720477107102782215343773618567059492745647381154201357170922981746536352098624889854529590069521716206090 | PO_1173783618991194659252732 | null | null | null | [
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| 2025-07-02T18:52:48 | 9078427154073689716181877323424957345088259873534419991030366976146078716613240211978997521237681342789186885381088887458814247321863147860494261024757586 | CO_9078427154073689716181877 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
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| [
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| [
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| 2025-07-02T18:52:48 | 2071200385497243134652114998013322150111684089390573960318685112696152080412470818699089013788667841446449017247916080968366837162253289950201234058480766 | CO_2071200385497243134652114 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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C2H4O | C2H4O | A4B2C | [
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| 0 | 13287101577370081779720973180418070160248308854816982403360418766475077822083431639474210501140286619136637474124325394863969033542097629930259542737214014 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,169.387833 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:51 | 8444355039678379687788687553878156631560670575874884273033794569099473941542066260840175192201213431166150996257849228770886181190382596361748068610388505 | PO_8444355039678379687788687 | null | null | null | [
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| 2025-07-02T18:52:48 | 2744252483271265120404211783705297749106434376487845231697886728059537307246671098336455046443435917807641349387336841435215429484868885453579188531401554 | CO_2744252483271265120404211 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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C2H4O | C2H4O | A4B2C | [
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| 0 | 13110130175313110872847489954503056843323867007316244547721254390922005864024782959465263483910629060770543556351315635663465687487477836415835156082580699 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,176.468804 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 1562791451375827808699236856013259316804710715800491425719279744381662517922050240007633976032780731797663096290660953826492200859695883839679500064375957 | PO_1562791451375827808699236 | null | null | null | [
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| 2025-07-02T18:52:48 | 11913839495043294503681794036201076784673379881765508029829794406475563962032779546126662554220349540190566618116921268151896834175602156198524378542954724 | CO_1191383949504329450368179 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| [
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| 0 | 10173221221334661958787149749362966049021571784643976069867420973755958718546909641755398980110067720912037571586905006420176217038721758019016673484876990 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,178.1823 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 4392794604607785698059796638450256801354364242587088090522178454767235115500962230939683348575520057334702151124882696487931550023661452020621112613557229 | PO_4392794604607785698059796 | null | null | null | [
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| 2025-07-02T18:52:48 | 7171710534031751058805505415587361562211149384445666234988266697963812816232562257602057737793813661748179106215611956726818104748846239540287937631367611 | CO_7171710534031751058805505 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
"Benjamin C. Shepler",
"Joel M. Bowman"
]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
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| [
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| [
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| 0 | 2372639283976142507650714197281828321241852049056661325530530141154639281040847484884112572258951469285584510763636245382183564105734639521868527576429158 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,170.673201 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:51 | 5679126375791181768159253632647706765723633133076966545854131749040192920532845812613623456348341198563672977395347613077108996894739691122709825092933607 | PO_5679126375791181768159253 | null | null | null | [
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| [
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| 2025-07-02T18:52:48 | 10628247659702775922989969685483484964075927679728242755024258664966244718920134431874365329632966768545865642401807065841416591891186780941314324938123288 | CO_1062824765970277592298996 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
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| [
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| [
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| 3 | 7 | [
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| 0 | 10003411056058342170043377275008531578371829175929650102393436094838709427856715679517381399738655973106988008411695275437349212129941974406266458544326342 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,176.685731 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 11888551852774143969258676940226080183899996577222443490039458239534920551975845660781749146523735774178957738054250262325706379705733189601482633071413784 | PO_1188855185277414396925867 | null | null | null | [
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| [
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| 2025-07-02T18:52:48 | 4617493916228392730344071878614340406044211960987864858985555257009285722589321665997864701142402879716986476121186085844136663204872589437006647428877812 | CO_4617493916228392730344071 | QM-22_Acetaldehyde_singlet | [
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]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
1,
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6,
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8
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| [
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| [
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| 3 | 7 | [
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| 2025-07-02T18:52:48 | 8181182561535743273250484837669437505295261076278029991241254913596276091768246403935442327614080969633403781579151705308393372397162831521714045658703662 | CO_8181182561535743273250484 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 2025-07-02T18:52:48 | 2349176927205136943909469332294943770893573504023954894263215835091058249722873978340905649308187362233548359891003239690451446570279714360096403877291868 | CO_2349176927205136943909469 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 2025-07-02T18:52:48 | 6788806775129931737148182925005854666163463103613889952141877990226062589046220290646217575801193867515139279249048381013348923888576039058760121771409168 | CO_6788806775129931737148182 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 0 | 1575909669949861161862811370908809453483433917673959672030405396420857248795847267078127892010211486162765098101803779905474529524392323866816659797979821 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,175.741806 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 9609336898720192675614389707205778680211265722485503636787725796761221031453646674129253461815720220050539458843894708565042286781264218740866565121685510 | PO_9609336898720192675614389 | null | null | null | [
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| 2025-07-02T18:52:48 | 10234531346526876958173378552415324170346397374649316670660639350247387614531440615586328681647128574083906540105350911396204501260475897168986925637861839 | CO_1023453134652687695817337 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 2025-07-02T18:52:48 | 3739486629597167852749820435161891857221166556425894626806129140945745176333592430330137699393242603714519371298753639421605924391713038338296200451283715 | CO_3739486629597167852749820 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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C2H4O | C2H4O | A4B2C | [
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| 2025-07-02T18:52:48 | 11281367362823751493160970657740957260144769391118109195850032553769267893482608218672629168017211215336936021843789744301424016952148392465650110609371687 | CO_1128136736282375149316097 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
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| 2025-07-02T18:52:48 | 7503834401843718531752117434856682199975993060268049281753566307295267529089451740954709511894529405756646741596229040462749227283955518587674485671132536 | CO_7503834401843718531752117 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
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| 0 | 2373555016410083841779294865135425242579929612716213833848123855255966325506106907401699817322561062384414308907793390194219140676125287177648160683664486 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,175.074373 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 10956692260823993584733061867244319503688754247332142337760436291534472944545824952989976810988201101311096638178216941742965014766068767590684348103782313 | PO_1095669226082399358473306 | null | null | null | [
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| 2025-07-02T18:52:48 | 4910151573762762078515406202298355108462669343689741973485819972224551865132170353186756531375284989477321818318970826171558019634520779625500193883603135 | CO_4910151573762762078515406 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
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| 0 | 4345397928688309969244624265325913913810204867305258528660818870926158868591743586422049267268674957323393748228216452834541116760044089308299691087070720 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,177.120895 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 2684302926906903181248991461157998720850712977979446477285536942129837700970343491251298821399351439419712064608399356815714526382507847360196274941452686 | PO_2684302926906903181248991 | null | null | null | [
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| 2025-07-02T18:52:48 | 9719644115734919604571828539123017161893282020502320563088903207673948479393427588142173140431796209175657012587326415124971378836647668278977097876518508 | CO_9719644115734919604571828 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
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| 0 | 148288706648885077003023723201549646997774367942371651429403421922801322626933579070484769558475894655729409876038481193902877487766448709413361812937953 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,175.327442 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 11854480486633564505716485477811838429393622337963369656191827131958229281528084341216547573083664460630473285590978609465345553369088698275566042124992432 | PO_1185448048663356450571648 | null | null | null | [
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| 2025-07-02T18:52:48 | 10126489937410618746190287361517391668611769064777393183284597032617817101112504010400319007520250634768728370841806059477341449449059636819218266493006937 | CO_1012648993741061874619028 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
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| [
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| 0 | 5679389253536596764612258073075961870695490174746301724249294475357571332208326106087136997340599112582025910106190397428566967602278816523655789433144294 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,177.972663 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 3292764524474047944121730530073185371307683478691777082792621983064633469150912663095993206439753367218002966000639317107712822245180745659042226734425647 | PO_3292764524474047944121730 | null | null | null | [
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| 2025-07-02T18:52:48 | 1387074603892243368656731305690346034661416605567897706813359175151739785656434378063762717255803737046541580979302082741854021830992849818656040047848269 | CO_1387074603892243368656731 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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C2H4O | C2H4O | A4B2C | [
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6,
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8
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| [
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| [
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| 0 | 12744163030686653306579221457643650339809092055873980519144871681137706172812337135030115023080338221255352463665703798399557607516435336861796117674700873 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,176.878698 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 11956536381601889494065958855663138670176394679633947032444582647838720850314614932785403511757157761119513054725073069903327934673875272604962073596180154 | PO_1195653638160188949406595 | null | null | null | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 2025-07-02T18:52:48 | 3039840891565204015728658471887613471743877176420169415528527559335978096237341334396592507988604910476279038001280041839487658672736355508547887127666242 | CO_3039840891565204015728658 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 2025-07-02T18:52:48 | 6232702169906750159816083423714270866814788036000722605879587874640779612556432719236603812738070844714569642770656146224760570383446919220695256279154825 | CO_6232702169906750159816083 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 0 | 11604672046198973435177084162690749290146788907227455049941680678577047899788611106666014089322728104281985830540452736396893148654497896789770082478822033 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,175.89462 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 13049741926735106053726235024003344328015555270706414422174736317075823798148639329230727087268665811895464521461844894826504266035689188316070383876112339 | PO_1304974192673510605372623 | null | null | null | [
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| 2025-07-02T18:52:48 | 5661749075152540649421948738311400003956569538644892076616981497867364743216083511840467924595152252254530464050412002220363070924490465729795290567969942 | CO_5661749075152540649421948 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 2025-07-02T18:52:48 | 561491040684387875614668111816788445082954138332858310580798458923553113705521244859121861153339127964086442024894942806004155442287297708903849874161978 | CO_5614910406843878756146681 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 2025-07-02T18:52:48 | 11290718364298054618276739392898842487877423928404506053923814500425265529667442818150545239522793942128615125229040123599341938438559723218668604002654721 | CO_1129071836429805461827673 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 0 | 10151931845313004365229912657656868601728374757288347719131571909786726788927565510104553739504931976263603734176184538484914310438080346919616257562402633 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,169.475018 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 7400566987921662392663786504419281280014040096298644772250148925891903560586867944057795165405651011798023831779775405392259535653216036104097589402716374 | PO_7400566987921662392663786 | null | null | null | [
"QM-22_Acetaldehyde_singlet_20545"
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| [
"DS_82ubxqu96yz7_0"
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| 2025-07-02T18:52:48 | 3273110885991160256700685879516255237053432827532507017178698879165772709287431498726555946744889069271093327330724421680965512956962159821629562477649807 | CO_3273110885991160256700685 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
"Benjamin C. Shepler",
"Joel M. Bowman"
]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
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6,
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| [
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| [
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| 0 | 3875906927675978880553965158302702453146294460024283080962107154983172289378684816289387355819259597532908878286531784326816406721323835796376600421561726 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,173.825583 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:51 | 2270823330464729086705344907584491264940853001781458834490614603109705492321922151621874452138139806826101557512210981296830236863771211667434362344540555 | PO_2270823330464729086705344 | null | null | null | [
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| [
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| 2025-07-02T18:52:48 | 4395114365853298208957409997068343259932943612763177266710002072078213431271948463501105653818767010885760975648505942055115697361924845605151601785281018 | CO_4395114365853298208957409 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
"Benjamin C. Shepler",
"Joel M. Bowman"
]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
1,
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| [
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| [
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| 0 | 12844257644348727889602132476321862495445737882405124352768340518835804189919016116851039687414649183977066467738442903436577456597918078185077945579239824 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,176.412817 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 8361409552870518314117857041150670844404020168142043497741434874342696362287403779987380133945943032810608684791453349819582176426345980296344724116076658 | PO_8361409552870518314117857 | null | null | null | [
"QM-22_Acetaldehyde_singlet_20443"
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| [
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| 2025-07-02T18:52:48 | 5357746603022883777663445305289658169306977428649573115444188609833484687753166094819188776469236291743272637780767422088435613666253668487799198321585282 | CO_5357746603022883777663445 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
"Benjamin C. Shepler",
"Joel M. Bowman"
]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
1,
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6,
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| [
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| [
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| 3 | 7 | [
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| 0 | 4995325506132079641536301276063718589062359391528263371435559167609342800250720050354492384637966784869846879210678044501261532281024409360416324704047602 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,175.378308 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 353991097185831183797522043633925441720627066132825628000886078585207735207696504742668017956207457957667015982324387373403841726358816206610889830410694 | PO_3539910971858311837975220 | null | null | null | [
"QM-22_Acetaldehyde_singlet_20553"
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| [
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| 2025-07-02T18:52:48 | 11012665127530673903812621190989304993932650863247686330219263573754207214418076113935586709406256704863585603198652209800041944033741850905467705622710231 | CO_1101266512753067390381262 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
"Benjamin C. Shepler",
"Joel M. Bowman"
]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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]
| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
1,
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6,
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8
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| [
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| [
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| 3 | 7 | [
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| 0 | 11916380242132568211484522014888528297287478485968329548048829119810633787013119870285887488067933410360940381209181351049191372844075870774778277057237718 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,177.26508 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 5267784677468285118538525505190337283338020278311347901691071984902336993050360838564945896231040568329190424909874585504114581528802539879402749949727227 | PO_5267784677468285118538525 | null | null | null | [
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| [
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| 2025-07-02T18:52:48 | 10555631250813735242240287470869111481023554157062210099813324546607559911752369863747489359591624003648042805175703387175611686782449749871501763816039846 | CO_1055563125081373524224028 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
"Benjamin C. Shepler",
"Joel M. Bowman"
]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
1,
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1,
6,
6,
8
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| [
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| [
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| 3 | 7 | [
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| 0 | 2300410658711074487336258634256685446966649885588317032299511214150251129234035454391695358244239047564609541561466993583243763208134568814759762102769699 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,177.719532 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:51 | 6699908188527153091811007090406259467047685750178569077521753537776447888424841964051655205056755527391392560534996219368958298011003683055444131157383189 | PO_6699908188527153091811007 | null | null | null | [
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| [
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| 2025-07-02T18:52:48 | 10664425709077230020751470760105537893292795949707711851760700174892474031679336924655439299217595812763749601383501212239856050924473858342145039440270874 | CO_1066442570907723002075147 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
"Benjamin C. Shepler",
"Joel M. Bowman"
]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
"H",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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| [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
1,
1,
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1,
6,
6,
8
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| [
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| [
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| 3 | 7 | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 2025-07-02T18:52:48 | 79106116865342449558388126087291416046671801779880832702189297183781179309857433942640611700192621382392815995563448245102387537298807525307876379207079 | CO_7910611686534244955838812 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 2025-07-02T18:52:48 | 261957311042395229911687283278383011875303453347565588328623023777900015480628960583057779543582129052575050101621679361648601491433437039757910735920254 | CO_2619573110423952299116872 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 0 | 9674564143139192575933709252958694940656535502263802750046350309463400118381327359445999240263559538961039734594902304373768197977442199673827386288119956 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,177.226688 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 9876124900782991097559435739153203607264425830674528495177187501671660011220571869335809470426916158139180315513336666330782167640783592651571213839157562 | PO_9876124900782991097559435 | null | null | null | [
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| 2025-07-02T18:52:48 | 8585708819828292661159814661262011849451212679446969418342772235280391742666906311614734966134741680533736904235854568202136340773912200034636859459091948 | CO_8585708819828292661159814 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| [
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| 2025-07-02T18:52:48 | 482762702126252604064772439831993036096968882895598803318737969540005083131503586472924669365540127450729917354501375731254111066219457242386988123904301 | CO_4827627021262526040647724 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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C2H4O | C2H4O | A4B2C | [
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| [
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| 2025-07-02T18:52:48 | 6567729742088679395042644313385991299440885042119050304207452427611747360692001774031002335246116439554533771442300755793316134402263042703466789696579198 | CO_6567729742088679395042644 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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| 2025-07-02T18:52:48 | 6397777572154509196810661593276076536360331135286098394783560054729224698462672976153011452262751134061653826809625689157740586032163106260056106492330952 | CO_6397777572154509196810661 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 2025-07-02T18:52:48 | 9871458731255010997459949871357710988239196698374715461054052659475532017149957710223328446683877202710518477368426521600397594957567663555513157632655259 | CO_9871458731255010997459949 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 2025-07-02T18:52:48 | 8571967228996589059000956349115130017544440003824844796142356238978313452637174919863497095833918235647192663221429511735413528744351850785488454932491557 | CO_8571967228996589059000956 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 2025-07-02T18:52:48 | 3992103101547237703500919529047058893645628914138462054088207180770360662347118597834890842576089905821140054040648393604126759193456401879132110647519826 | CO_3992103101547237703500919 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 2025-07-02T18:52:48 | 9998404119903741996010903113863654426175809922605639251804309668766618662657241112588612847943131449273328425500227273833903789144762856384292072940638299 | CO_9998404119903741996010903 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 2025-07-02T18:52:48 | 13104250063078749539551252777534209914680139066546626104483506889824300059296303335389312242455428185130206720810992440702411221320330005854062983503218900 | CO_1310425006307874953955125 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 2025-07-02T18:52:48 | 1451049864532905078675054805111327196990636521226095830513675674659195345776211400265714135662757266934675857124925238242934540321474210867673712979989081 | CO_1451049864532905078675054 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 0 | 2710989755061560748512773590212610867415314737367862395715698221736840403758721517524560396929090086870034376944227655177646465229822816350507023362985329 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,175.597746 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 12036664143756113633616206878938953201629370936928843293848978201546493891704342695601148896509104677891109141655662827997482926649960179214251183280104028 | PO_1203666414375611363361620 | null | null | null | [
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| 2025-07-02T18:52:48 | 2108648313018610768204505102411130657466880002032686755049811815664559676510374735918391270084557430797391696751127895782990137226383435922013317873770066 | CO_2108648313018610768204505 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 2025-07-02T18:52:48 | 7487837233870518046437673802736793372979192839704366237908021623324509557158677088600018045856040792802459967514452802927410604427456919277751242324620522 | CO_7487837233870518046437673 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 2025-07-02T18:52:48 | 8875475628530510048022613119504109040413150408376748173063919434212421061378302039494190324238269662031032216820468335310826715926057789750980570714212864 | CO_8875475628530510048022613 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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"QM-22_Acetaldehyde_singlet_20449"
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| 2025-07-02T18:52:48 | 3336466353403819287763411842081669770160696151780156756788367929213259192376050709416272446418144279185820146126405944538463947869770210331796834309400365 | CO_3336466353403819287763411 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
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| [
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| 0 | 11968919408337262689283058302234823038884339652825559967375590472457689705310120351623302812675756654969542632714081907171635368917627835867486263178600816 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,173.235373 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:51 | 11764799597484635163153859944990183101605042527581250935098256618530464248674126576281860624227912004459551196068371502572466610984070624304596050830327562 | PO_1176479959748463516315385 | null | null | null | [
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| 2025-07-02T18:52:48 | 7281752363872313889307092611836373517861300445129921760096707537118009259767741397384271355948897429491656300464743238204213812363438244477072076083935736 | CO_7281752363872313889307092 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| [
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| 0 | 5341017505478485602699793704205446363871719199098692683888791621480861768695511251006570584420349249909081532465763776272622956936134202909450266980007070 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,175.981859 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 11062571086456777318058413654821002176781733100526067347757785097598420592212023849151496626274942856653260851406415189348728047289455502387138223651719755 | PO_1106257108645677731805841 | null | null | null | [
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| 2025-07-02T18:52:48 | 12650914734430922332654158369346597575507085142375712595002364273130748517241267443897387030630212790456945128611966510941447095113332216031417609419534700 | CO_1265091473443092233265415 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
"Benjamin C. Shepler",
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]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
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| [
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| 0 | 7272158942402151513354611047887855143856282471220723860150384154473904006238200271084576833085966819573724199589297239842479407488903038714766340166981877 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,174.977229 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 443239568406144339322555503981321934917304290979175604603877992897390671964431763870077533369969838193242038527351296997066291253482440657249870630991773 | PO_4432395684061443393225555 | null | null | null | [
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| [
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| 2025-07-02T18:52:48 | 9237493474262229827732415473817846370142743661157818710841563976682091224821028740854911309505936904480987340311891573616812956894682677274915854880473961 | CO_9237493474262229827732415 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
"Benjamin C. Shepler",
"Joel M. Bowman"
]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
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| [
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| [
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| 3 | 7 | [
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| 0 | 3724992925551476058673758487336687747941442685405334894853093700007757747484217620444201006470513611244350777730063007530441535070786120198881177659053177 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,167.928573 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 7882545195206770882611464846045390608687653400124162093738807657130206008321491083482744065348694043969867994320445012531174503948351917584061108246709368 | PO_7882545195206770882611464 | null | null | null | [
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| [
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| 2025-07-02T18:52:48 | 13026063766079817819557967627301923562395762420331544990836114478533704532830733551869975838673805633169542490572717684314302870589738944276146687405067433 | CO_1302606376607981781955796 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
"Benjamin C. Shepler",
"Joel M. Bowman"
]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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]
| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
1,
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6,
6,
8
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| [
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| [
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| 3 | 7 | [
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| 0 | 6833048292071582018940540032434817441818413885076920345058078631758554787798809627981989259186026577652296850328115520628472531359589190838599520794258474 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,174.815996 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 8177439795057933805211759738298850601620424164119972155201244651694797990730093160836678468162082443982507629774275650420155067079630525680894598456125398 | PO_8177439795057933805211759 | null | null | null | [
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| [
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| 2025-07-02T18:52:48 | 2335349482627421165976951165373391238206983816057231557498309604050080820979285085425532931827131379614575887183605901540575578494077308615371796048093879 | CO_2335349482627421165976951 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
"Benjamin C. Shepler",
"Joel M. Bowman"
]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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| [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
1,
1,
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1,
6,
6,
8
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| [
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| [
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| 3 | 7 | [
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| 0 | 3073471031679675438570537725154998519104195015470090091906424659323194195320182136410230978857997033482390160164093523616440586333831361780487716032877562 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,177.642543 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:51 | 11121157769140203294383713679805132478175609115956379849722262449590352531854190216057330818142951995050797690340638719497592886688377042125028777518986516 | PO_1112115776914020329438371 | null | null | null | [
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| 2025-07-02T18:52:48 | 3638234536298811820012842615620271476207456176340721107473602914821783341569625513302275734162695580214115726533151445216030165981953078363021410985913412 | CO_3638234536298811820012842 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 0 | 8921468375843417256948563640150208166147745370493826137411017888423144027136098435740894729281479931108172792613071191791986622078038412256445862041922019 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,175.869923 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 11221136636894824797502587427278474842506644198240675572255951362408286775193662934036494822276140946916260770569027642068742327256650892777876449772139346 | PO_1122113663689482479750258 | null | null | null | [
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| 2025-07-02T18:52:48 | 2506172123488188630665360782863153837843791072928747842927611956826764459762254769605067642030121253659631207363305109016896737555987836815509276084319371 | CO_2506172123488188630665360 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 0 | 3588996692890543913013764679564870220095600836241919639926186747836176763769641801728782407539569853219459239902422570977270668755488008735444780399431684 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,177.713214 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 10702934929727558205986239565427950665844298866691195193564078474673259614673988490818090160586612804230279212977952001075417520427370637224373162647524407 | PO_1070293492972755820598623 | null | null | null | [
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| 2025-07-02T18:52:48 | 1729393108178310371494315205431235234498472254144145341867078377249559228480193101183099566383793875321639654739921743600180113656990440015798773402512523 | CO_1729393108178310371494315 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 0 | 12769733218771412523628297903844865997951743461213452957934646700675671887691581081254647195527465333654476095178105810568904699546844302082604042040372039 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,175.488343 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 5721680280140309085675066339271958322702872363014684581259614573225814345598772066692628435759763984963364203864728984390445933629349831177033810030353036 | PO_5721680280140309085675066 | null | null | null | [
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| 2025-07-02T18:52:48 | 3676306383661305459584626609941524508900618212959082624664712170764527111719622476253499229546543534253918756852647998366302728022474464451724933716333801 | CO_3676306383661305459584626 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
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| [
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| 0 | 10245652157025423492725492754205624937781482601871647179094644145692061298855883222320834176320939931203815847027499403390800807767130539748845124099087801 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,177.581696 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:51 | 3644290212481063944120295898869478052734300231230770847807351786303911570682098876317743920934593950573131666257014877898040330806296220706350844189019313 | PO_3644290212481063944120295 | null | null | null | [
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| 2025-07-02T18:52:48 | 3149224359860154113079040228273231639643893561647995361959207607613830742310828781584134985775051929808689298725660651635246739279475417298214012531849233 | CO_3149224359860154113079040 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
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8
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| [
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| 0 | 8891976272840444155656423800980880109762426879416105635378894064774885951163186573177394819739426663878323095434565551472233006748337679112357725755219193 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,174.114149 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 335374429485625192704372116541846821788868169817663488416368063993639365633569463916419588761552178425650541267657422107890003286630029936964261092379050 | PO_3353744294856251927043721 | null | null | null | [
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| [
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| 2025-07-02T18:52:48 | 11851413390447521891131038242476520564270901195164580129150707678266132915447524473807504176096864157480516885208818526438535466505277506704588367491235751 | CO_1185141339044752189113103 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
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| 2025-07-02T18:52:48 | 9633771461096054096376627720254411952651678893762012115783126155297282456158973433580300135716393256203960158187365694505355059656927665243904399234307381 | CO_9633771461096054096376627 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 0 | 2439292515282223944891139405735012137495596350643452825812488284930372570168092960014990926019863077630692610169797069105739563643589824387665372245633388 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,177.68111 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 8262747170414368157545692110769218063655639795691723108731904091232601908311645244026440849314185779785388433048835374556290274525391184394693904814524605 | PO_8262747170414368157545692 | null | null | null | [
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| 2025-07-02T18:52:48 | 10248123433323203904280864121775542481947175212120693441508571511799305626161089975841919496252737397655160204032240945738291170061213707072808368705469727 | CO_1024812343332320390428086 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
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| 0 | 274529919348246697743994129268907474504052463946970825604044229576746193609504868984577400776908619727335971724963950016598617383792595264593391476422695 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,176.835195 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:51 | 8831627688443224707049413718266837904917404929526510039333531784038936489918884457123376037283216351955205009891574755494513937149627896202900205381204419 | PO_8831627688443224707049413 | null | null | null | [
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| 2025-07-02T18:52:48 | 7177793796894312307828166634558243875936514911708574642426155776479089250424678014053366690454978691140030104955405298615965921139354795627753410638331182 | CO_7177793796894312307828166 | QM-22_Acetaldehyde_singlet | [
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]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 0 | 1258332313537850365387852765334348457975762325587034397729871221934836865462059417479303773642984660366465636338737590246784200658696640382471906508220406 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,177.588221 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 3551307705819419580620206340161622213299879115551754354383680577553223475708699220690149502980607142821035294943367968459863895355268222639877209050431088 | PO_3551307705819419580620206 | null | null | null | [
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| 2025-07-02T18:52:48 | 569451276386261083104089175689665658885546664064945161334553234627727668317412081269193291584978027181162005247405463126182029772332047411865488819299644 | CO_5694512763862610831040891 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
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| [
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| [
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| 0 | 4149729765384051327272305839493790905417977621434677702674085103608731746412694384732863683377552651336904170544188676963350639957093378213001541128633616 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,178.069726 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 4485624915535921445890769372864866924083793928277336459513096194407146142493295532138814172958539617411543715859079206852853188489719740132486048163710124 | PO_4485624915535921445890769 | null | null | null | [
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| 2025-07-02T18:52:48 | 3357691773134726962726790997788598413260168177133015558140010397835436786360244507062053163157714821392608942741956041317508460961887180180324112862282949 | CO_3357691773134726962726790 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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C2H4O | C2H4O | A4B2C | [
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| [
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| 0 | 9842287519162641674500358712309038504595917054069915439919978348091098395420791411681273310372088957939620690366098810732154092052649745810072165319635062 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,175.567914 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 1571722583152612372808122663652815006887730965795953856938668133214593578501053139087905121213242229047906803100430086421293340006673528289740337154161220 | PO_1571722583152612372808122 | null | null | null | [
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| 2025-07-02T18:52:48 | 5732855114664094030761663421483261758341712452040802296468215064866838488936147536547680439957853519742528276202999938922219860931058269243568925466931336 | CO_5732855114664094030761663 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 2025-07-02T18:52:48 | 10625162243698996999546881466452336734291700135152183213960095024829713130418600825598115638266026142105673104627917532702233786640835267865077210670670056 | CO_1062516224369899699954688 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 0 | 8029046379613172565951190580756934936041485024812066048261110459293389616599301096984650812310659938783638574540798081677806848594571970470958677789151080 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,175.476095 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 8005505973742863842476335315370483905874676634221263228225817944322648537728754540635200484563629265349460000027896094252941910159534160590010602069624395 | PO_8005505973742863842476335 | null | null | null | [
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| 2025-07-02T18:52:48 | 4691336193843889803539394630683057541321657113642912012873994492950154639431756968241014091676123028970135711417876009055954117330446443365803265196513719 | CO_4691336193843889803539394 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
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| [
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| 0 | 7807163350009113573603983022386914147764191901749741433241906847575626380643845208501254747920923892227443814986529568176761871881854834117447533512248185 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,177.845627 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 6365261783407227779478305499749902866283781393909607167750849788304572970456892738513509817324108401192975095119270442894532271815764898472945360713936508 | PO_6365261783407227779478305 | null | null | null | [
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| 2025-07-02T18:52:48 | 1002857868984340652473785619524460346516290379593312831187391718610429151363505233813409722949784201474131049404246067742825677215715981874044365819867190 | CO_1002857868984340652473785 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
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| [
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| [
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| 0 | 8767328017170322043094799081661355646586881208248551339293315377372366464299728878551946314807418506548279765061394602833573980729837800205009312336516414 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,176.499782 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 1679332164834500676524659123936983161509117323375971466484397805544396355445765018277093894260521570285690293299452376371878646510975958508115046389090156 | PO_1679332164834500676524659 | null | null | null | [
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| [
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| 2025-07-02T18:52:48 | 3405478608929171069062625792080384852684334969325867846258244419450469474215963710862161502369159858791804524267383392638693069229689624071222796543480739 | CO_3405478608929171069062625 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
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| [
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| [
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| 3 | 7 | [
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| 0 | 7661197144056259674385511628153598819767650662507936877267191123779806651457764789309008556384253577030786588719668825846961976484084075783804888895565287 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,176.623071 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 8461520812316199140519840747004644547429765676722436893581605109716037428000869040709888190449583560571950435322321924990105414961811583077172355405200223 | PO_8461520812316199140519840 | null | null | null | [
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| [
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| 2025-07-02T18:52:48 | 446496593353117177892892458994130701220232828344312693169370414134613180807823857308421056659502074560526949003311132561170535761261350592909358315853413 | CO_4464965933531171778928924 | QM-22_Acetaldehyde_singlet | [
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]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
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6,
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8
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| [
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| [
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| 0 | 4922875836747851589068065196225397345723882305539739273902110539777031596718134640785212204229426968564171175814317181951621638713284503119102566346345240 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,175.335554 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 6078458231338814353155671778530268930915703144812617168916957200702340798420440748478613685249783920840595971273622631501447728916064612151951220508499203 | PO_6078458231338814353155671 | null | null | null | [
"QM-22_Acetaldehyde_singlet_20561"
]
| [
"DS_82ubxqu96yz7_0"
]
| 2025-07-02T18:52:48 | 1439930080578939115709994130688229874559446389655869080469683194797998705359116944391788151137872024440127468421316657526132584718791485491687451495691188 | CO_1439930080578939115709994 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
"Benjamin C. Shepler",
"Joel M. Bowman"
]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
"H",
"O"
]
| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
0,
0,
0
]
]
| [
0
]
| 2025 | [
0.2857142857142857,
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]
| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
1,
1,
1,
1,
6,
6,
8
]
| [
"C",
"H",
"O"
]
| [
0.2857142857142857,
0.5714285714285714,
0.14285714285714285
]
| 3 | 7 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-1.23964989,
0.23769256,
-0.81336503
],
[
-1.26214603,
2.05840743,
-0.4040141
],
[
-0.28908013,
0.94013562,
0.45211082
],
[
-2.15766622,
0.70142065,
0.66805968
],
[
-1.1650121,
1.04679573,
-0.2233183
],
[
0.64858079,
-0.72740028,
-0.24880119
],
[
-0.18363373,
-1.25865455,
0.19184996
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 2891932731790651085445649142896867631041447189471963544484945506919948679028041873863918593171207774143059430868204079677498800554152959939269613661956923 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,177.658881 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:51 | 9465030039369408115456557425937707717561257585681191106672627306627405186672346650404682156348280383614071104364246567378998994066812543017333114722157859 | PO_9465030039369408115456557 | null | null | null | [
"QM-22_Acetaldehyde_singlet_20215"
]
| [
"DS_82ubxqu96yz7_0"
]
| 2025-07-02T18:52:48 | 10314135464149940227499820079138222160985666733149965444484362456733321905939409861444809346826931310389575113277389516085496125397117857505941972107969117 | CO_1031413546414994022749982 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
"Benjamin C. Shepler",
"Joel M. Bowman"
]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
"H",
"O"
]
| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
0,
0,
0
]
]
| [
0
]
| 2025 | [
0.2857142857142857,
0.5714285714285714,
0.14285714285714285
]
| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
1,
1,
1,
1,
6,
6,
8
]
| [
"C",
"H",
"O"
]
| [
0.2857142857142857,
0.5714285714285714,
0.14285714285714285
]
| 3 | 7 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-2.19880565,
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-1.0588258
],
[
-1.93734651,
-0.04683583,
0.62056757
],
[
-3.2704351,
1.17603039,
0.52586583
],
[
-1.47717088,
1.08176183,
0.30531329
],
[
-2.34973755,
0.84418766,
-0.13834145
],
[
-0.08462625,
-0.41524545,
0.13950259
],
[
1.2427834,
-1.17021873,
0.17531775
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 3666063881427986555035258895994808408263876113313518686321594493401059581843456293042460807917055070352295892530184200941075441931159020936545851073002898 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,173.290999 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 9274439070374298482297621484686174394008319464935284059053955706251839371941483496827214880897602493309344766012432037174119338523023044861783841331317712 | PO_9274439070374298482297621 | null | null | null | [
"QM-22_Acetaldehyde_singlet_20320"
]
| [
"DS_82ubxqu96yz7_0"
]
| 2025-07-02T18:52:48 | 10715198631889740433205664080977286580520523096213449019665843066612451974327714856106914102050201825367587281912798316279853790122325257314601949766928648 | CO_1071519863188974043320566 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
"Benjamin C. Shepler",
"Joel M. Bowman"
]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
"H",
"O"
]
| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
0,
0,
0
]
]
| [
0
]
| 2025 | [
0.2857142857142857,
0.5714285714285714,
0.14285714285714285
]
| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
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