Dataset Viewer
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C2H4O | C2H4O | A4B2C | [
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| 2025-07-02T18:52:48 | 1764697338549903748703142503001830295255004865554523993958008122738397069507662992147215270293055818716125518053542387501933732381246877157670253633085960 | CO_1764697338549903748703142 | 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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| 2025-07-02T18:52:48 | 5059167736941160742976148476518066695879451785132109945477045349355001588935881713890807028079147846051218138139744302686106294176725840288213524541694547 | CO_5059167736941160742976148 | 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 |
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| 0 | 9009635176125055589891258183967485412169478249598126953223053378815311849776428653673407756211069713034276349303907087605267481976882145033679688113595813 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,176.886567 | 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 | 808438763512959084995678375361862763007486580209849642727263602565978717343441968458329233855363106774164703085215398574343280152854787412141205707714757 | PO_8084387635129590849956783 | null | null | null | [
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| 2025-07-02T18:52:48 | 871282043679431426275665850084687801413274292671500377555053162533158885883351633387746935734339457313931887119600926093084787017610985015878777509612431 | CO_8712820436794314262756658 | 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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| 0 | 1124465012753739908475573102452391125733145198326668707934792384536810640325104753899002442577921445113410747922613077820877101581330362583206207012102757 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,177.794671 | 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 | 2489870756189067726954777711807034459104351350466705488953712705866217267658375210659833871927507409379027868685476857011127741401263722518926479519528932 | PO_2489870756189067726954777 | null | null | null | [
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| 2025-07-02T18:52:48 | 2683677846748809890719203576287756001662084779231583568349437456792513137916471516568036112357052482021615963348842691826071480592786502049584075962744039 | CO_2683677846748809890719203 | 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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| 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 | 12899024781045421912219205272888520314909273660322218356214011368083520349309995841495925849130881484340438711338007778556354888424448611082351644184828389 | CO_1289902478104542191221920 | 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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| 2025-07-02T18:52:48 | 8939449050567613675620476144926546181285635029207066739118239949435944768768888780579853204481081631182550616799699715088224355212608345832645786720255184 | CO_8939449050567613675620476 | 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 | 9264606498562284594946737403041008473584810445331396220775372219549743813285225805485230292061346971934266535847405706921416080737540777336885705459154843 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,177.973738 | 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 | 6381545688188143135570745222621561794709154740877486336091231692766705449133904192451199837371075566114685953521995092264950895976056361177852865310363024 | PO_6381545688188143135570745 | null | null | null | [
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| 2025-07-02T18:52:48 | 928404580975182220025042792137227715490064142938511310276071866311680339010926208279299006226253816248284161602250526806832150508237642357286340657194472 | CO_9284045809751822200250427 | 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 | 7124508883979122933398251426117644231322825220881934395695280695610092798125617121128824334445588552420800705930840859602861051073008768056452440605823880 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,176.09566 | 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 | 2653696174106240849943290341612952914737360981220731277544335546463497491582267868436740204510256109397665858368648401439115477440783481287758197443140664 | PO_2653696174106240849943290 | null | null | null | [
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| 2025-07-02T18:52:48 | 8112503899557273119983079311599428307739758017865525209375931566900891117057711590703229128722167387250925096510964330612097977980312149856401402823080186 | CO_8112503899557273119983079 | 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 | 12835480249465221837569065257225355652115634159340220799024673896822298822970580287891132657551049397694689937286523639055785218213230555016534037175510743 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,176.825173 | 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 | 6796443407566324160935690855766404962178828831991604103486069270803129629033876591867246930685373049211777773503316716600188319312714963456741916392749346 | PO_6796443407566324160935690 | null | null | null | [
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| 2025-07-02T18:52:48 | 5983397900786813991319830365553107701493256529989524605035526997337503031413511508530390015854737265588600417662544540697537309479001170496340487270606675 | CO_5983397900786813991319830 | 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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| [
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| 0 | 6871245661902530725193921402134804546634613794333419194364172273769952225918981416334715200631470708391054366369667206499505856035103554465225903526353660 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,175.341371 | 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 | 1154713317083844975277434483640787842181839004143506604080490431808401227658009412800223885656316266992453805550962818265122064433561465517596391686707174 | PO_1154713317083844975277434 | null | null | null | [
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| 2025-07-02T18:52:48 | 6645099383727127297727040219718348546173118522143393529138147234892905048669660139886134517559580201558190220453905024790333551212947704130296600719638014 | CO_6645099383727127297727040 | 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 | 8267715626504265568545761536529731758566121520489560899185714006720530237922594449359270581664975848110950626384954593943764135578796561061574409239171519 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,175.078953 | 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 | 5613256357354734600637021656088579283504916449711835467100904629715864985476383158442306132228541077791344015649521057155552175584168601141005698970300054 | PO_5613256357354734600637021 | null | null | null | [
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| 2025-07-02T18:52:48 | 5701315622265333731578096251516347862824702214847969937566251199424524049000117339646519363948974805626267869360737205353455243487598521492528908690258472 | CO_5701315622265333731578096 | 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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| 0 | 1197561490045426773081471820062999529084268781868139551394952261980691118876833842429213304270339340732574253330969363485630377376373952230636813626764441 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,169.582952 | 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 | 5097133477815433554053607746256261512489280627748954862856378003718960793213963345833412323838585709280618944360695744351007596568876307062557565138604511 | PO_5097133477815433554053607 | null | null | null | [
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| 2025-07-02T18:52:48 | 3708481256664796489174048490026414876152272649022707672142187341671960124084887114105964581196215566900436793257331196028702633598091561113348019228320643 | CO_3708481256664796489174048 | 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 | 3278956944873992902885840378809609779274510497223233813921150195296148953937288471997926738310106359246870113119682765966999095466151225403578727652956475 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,174.869673 | 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 | 621297858165355870256860878436522364524805460735036163017997861377352916749700341670375258974190609265145088114262952300704355674817463740543747528312631 | PO_6212978581653558702568608 | null | null | null | [
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| 2025-07-02T18:52:48 | 7467944140156139373118168085466440158201976593445969040848422659043877031583848899957156133885738252449579434024084867348080369874336657897780035132542259 | CO_7467944140156139373118168 | 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 | 2998681736235698690631068872303908535693623719043961162909032721326687702317723721849202690425385222826246103395540798318108447830616346385107063765049824 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,178.432122 | 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 | 8470761856723525277052802462453873500088111715156391002511825026192366996673639572996408362074923606655338379555902922739410014389619024785633868748874142 | PO_8470761856723525277052802 | null | null | null | [
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| 2025-07-02T18:52:48 | 1321475256853722289692156489811655492014903176967836583395346132884117740120513021201441685280243105738089996270899990871193391815847439831132469768921518 | CO_1321475256853722289692156 | 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 |
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| [
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| 0 | 2665062039143066876303521825341354412621568296914715826302421109755380932177136420029820423232822387736642851526850277630071124104755592276978452113410470 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,177.362181 | 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 | 9885235680003191372362294451644774726321158109840316707051597010507356250519211066772317756047203918873657552949554906751168622167645329718622598342267604 | PO_9885235680003191372362294 | null | null | null | [
"QM-22_Acetaldehyde_singlet_20079"
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| [
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| 2025-07-02T18:52:48 | 12867902861684301548907643607099900753439081405655288271898397786202334851750855910297201479261346451410284424475134831307591875219031845896842449443070611 | CO_1286790286168430154890764 | 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 | 4860554581879027139796273938012920737079450794861681182690686179754788110285532504523132881598344771541523636738386282209196476960086946735227126378931966 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,176.701584 | 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 | 7454295032290301408793732118974685444544123541958360895355557627257844676437087556098794727119826664890918008820498365423454241082559605805373980226268853 | PO_7454295032290301408793732 | null | null | null | [
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| [
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| 2025-07-02T18:52:48 | 4399518931758443895550334637162203462827662560111327080424748750951314444805257058713894257989404739274017135717135364353626549558560888897178088417685198 | CO_4399518931758443895550334 | 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 | [
1,
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6,
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8
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| [
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| [
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| 0 | 12200969948945228320932075045902004525051241623879207572621447696968925331604167262680139172578883180948658361285485873378726006027621019252300861971500342 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,175.176117 | 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 | 4904784231766777798973337214192095402004733436205180137561208338967220644178388708331660756142956964811852640410561855909318962848352581381121631801265099 | PO_4904784231766777798973337 | null | null | null | [
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| [
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| 2025-07-02T18:52:48 | 1400809754158630849777634401942639967150616139328808279250003372899782135042057456461548976577421207333314521940538106594003981981518254444801873315184770 | CO_1400809754158630849777634 | QM-22_Acetaldehyde_singlet | [
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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. | [
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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 | 9737907590521452807569737058947785112110226804969965343404173815917907689076229138843359713873572227002727664373433529930741308557574506503413398752943073 | CO_9737907590521452807569737 | 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 | 11044826423576566131816628309810479532703044673395963780179195140329875628718624856762906006954840170673343653932664582051935407312089552273825180537334642 | CO_1104482642357656613181662 | 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 | 6954589203064172437293579905722462457206680929285776031225807460226655646083400389366670108289478878017799355507744398929711542590264443208611070609678242 | CO_6954589203064172437293579 | 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 | 8153332363799588510537372650824164718691883055004299587572780347078794692077579702430972350679974824753741110949357137352437727126875900111260006647369336 | CO_8153332363799588510537372 | 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 | 1438321789936399405456025750820331493804049386262707907293334948513251786378439170303900045380121932053372660023948632109050681986940067858577416965241359 | CO_1438321789936399405456025 | 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. | [
"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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| 2025-07-02T18:52:48 | 12085635788792275138840932693344106397351720067717839736899832852309868743727071662455860982450539330621967525771813399183104928329993204938401259823839437 | CO_1208563578879227513884093 | 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 | 8606349239998035071365816356082291927823325548549826163481660633295358118877780056541405373061148182920135101894933767344574098726719584115616846858088803 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,176.329449 | 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 | 1944677430435359439901927043746851042788032505810987284356726333516646775987904859681269533435788145983605742838316209502999470003469745334303495856874588 | PO_1944677430435359439901927 | null | null | null | [
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| 2025-07-02T18:52:48 | 9034545329202060228222913491863036580359803477524364417263969624635265864226895737621888346811932115200898645137109413314086273030418413287000117163979888 | CO_9034545329202060228222913 | 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 | 12556417992259541610919167812175412174830997252556530997738633738977534130100462791027560148111692969833001011286709530461197829183699354806835471236017826 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,176.173555 | 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 | 11988299482318990814329394065887434405819764090429373386285510740117619805718150619539501954802912480946501745006580670335875403889788191002194137303502506 | PO_1198829948231899081432939 | null | null | null | [
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| 2025-07-02T18:52:48 | 4532213420456547326010344319739489750830655924671027679257590547505955014346290551774584861421452854928201614242731153544892849711077414123294439360081505 | CO_4532213420456547326010344 | 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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| [
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| [
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| 0 | 9013941426691182515109394375989192768869984548090367419847308568714993929792326496926943407335950208246176092062861390115812480714674152090261638565777538 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,174.880653 | 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 | 12533006062075004530027655301993097324766911667221807166254035304915514710295328508332491347467879918749384977901989431399589864197181319333831838852745311 | PO_1253300606207500453002765 | null | null | null | [
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| [
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| 2025-07-02T18:52:48 | 7755903724620688593520937985395019080600200358866501061211234693534220357504997404373407821991997903221505390049318006710330913486927063959981978426750204 | CO_7755903724620688593520937 | 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 | 11833976068672175464644189603836636965733968496277815227982099545341867221845940266097316728716042115519821574853541533255501443125131289248564061209395731 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,174.38014 | 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 | 12227035124097922608854317996903921564199135898990111281052465992203644526697438885847940935023822999678868179884320474269210581101468833593721513584754312 | PO_1222703512409792260885431 | null | null | null | [
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| 2025-07-02T18:52:48 | 11250173453499155811514201704807681886062629206364444818863370828313774366300633734639451085154982727387859616085173682264380665146809238240348860454227573 | CO_1125017345349915581151420 | 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 | 10499965912309268613142540590987060593738120780490226652579108838455525937170320905295759143999949078388571518352891748441342972583304326788818784941030075 | CO_1049996591230926861314254 | 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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| [
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| 0 | 12861539019076030551523198471145621425769705339262993048696151370459969844437987644950892362703240066285265894210885113523682275021427566965298949393519879 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,174.149134 | 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 | 11969802606957121003786729547256672976898533125967468005786182683459552686406152977123489633716175573598569032539180490476451040436349984479847669705257904 | PO_1196980260695712100378672 | null | null | null | [
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| 2025-07-02T18:52:48 | 10692369089105373506494672980930355704198269997671154680055625648662532414474176363515192336490701218490227035917374083134679212916494230220829611333797323 | CO_1069236908910537350649467 | 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 | 4864655548162856819799533277796312037525878424204323760291236551840969140106448491462620516236924289781795600429084164853455179121419414473046471674495993 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,170.643116 | 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 | 563908011132908099514248153437175389069181786585153221787646166503817103665741437218211766158722212893076195155662664760265922305436847849515461843980834 | PO_5639080111329080995142481 | null | null | null | [
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| 2025-07-02T18:52:48 | 8530753982427562391570408627716862412136479407124021366108404507250914156571757705895747214136429551510641297233011660582269068798569712466206194295778384 | CO_8530753982427562391570408 | 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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| 0 | 5498415038044498268851072761998617011350378685784793214022776972521249983761058487903086180982289303368393776510372505728908506580058957294846172149585648 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,175.215462 | 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 | 7954950627243660905559279670054657065063270300073352133620688619580959932860144082541824150207398753818102223446018351739299959521391796984885371600610676 | PO_7954950627243660905559279 | null | null | null | [
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| 2025-07-02T18:52:48 | 3711126984327591469104041209315787383391127246013391082181470116591100965371293384895191812549459621832182204594864930535601674863280573893265933582154894 | CO_3711126984327591469104041 | 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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| [
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| [
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| 0 | 11290719660409413258225345377306699907749512500880198130208742608231713372543186397862546857249594993920114522164003729827765705867438687081030829552416415 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,177.460649 | 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 | 12106503251926328265939186161196812756416826905188181305319269117385461040014135162822953831241302270668101479555091415756859187555173808312436220919175541 | PO_1210650325192632826593918 | null | null | null | [
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| [
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| 2025-07-02T18:52:48 | 7304036670714870471646434950857132550848917230896759962030972252448269175058278613198758733012503436505798541846687188915024938217753944355816866271605478 | CO_7304036670714870471646434 | 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,
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| [
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| [
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| 0 | 5167829152075857822013013030016905448561153577109262156710319744345195857352065994728194534617298256769004867459901944258610644893309140753349152675045953 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,177.311021 | 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 | 8348665685710135024996165003570397353966058224351007001375768825646283105546456827441643584326290186184320468891314571070879750698017837837186542750579085 | PO_8348665685710135024996165 | null | null | null | [
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| [
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| 2025-07-02T18:52:48 | 6885376210671060121473480239692320955883348888876684776058263937726647870137664003343539105179007702203941765447307218103371821619250657873333434228649097 | CO_6885376210671060121473480 | 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 | 5428681321840489719892631240577896506074346400002036569211501269252268339261963836940374161961185112112915299845913323344162233871004201192256859809616812 | CO_5428681321840489719892631 | 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 | 4916223480770724619588056746384776290580570794210047201485879639641457520790701089851128962243802735581551849765237597214469435120280575170904005349950335 | CO_4916223480770724619588056 | 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 | 9264976182263388439669998992531662495481172094906842860315252808583363839303247672259795685911907600127591047792096588203584849754044639325378110765284763 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,176.346949 | 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 | 11836317263176783915472191953015515390156074858067299760741111932464818640197131303032971567586036081166229657541247066117993318154912260121677354253282121 | PO_1183631726317678391547219 | null | null | null | [
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| 2025-07-02T18:52:48 | 13061624508156644277438685903724605199869803615058205208067007416754174640608975054792531497744747704621796648356536577839291383326614323895450911057831813 | CO_1306162450815664427743868 | 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 | 11053616922421308202922406194131685126731139189508244600972024882153441023422115932945629908814635021484070539700436632129035136417694957544027753827948248 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,176.476369 | 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 | 8305135975197833047435078349646928862482858102210886804656291470967509899998618866749070431381430251764194927696423616098459720078888277204767745667450944 | PO_8305135975197833047435078 | null | null | null | [
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| 2025-07-02T18:52:48 | 1742071280402916126695606546334749630860077647522388033587022871406994505766147403592881054281096697473202576681733161607494973146316737646809915117847220 | CO_1742071280402916126695606 | 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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| 0 | 261022527140786853120406862613802295410131388709960710427107015771067464426975544590415785460728218541681786239032229574187556182034348835937925603952181 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,169.778714 | 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 | 2406123488649933035957616594119925022176987688775728226324705375037263697412778167626989649409055901308786924025289816714788264674104058603324701865809494 | PO_2406123488649933035957616 | null | null | null | [
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| 2025-07-02T18:52:48 | 12662759590036702659914429064557884447731592009565712278318425352758797603668754389915907640429571882537133748313420083922625301509513479924778414577619627 | CO_1266275959003670265991442 | 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 | 7143591066478966802671867543766390463731884995247175955037120130333571552957383328432418518889791365681457458006769561149209408110806656940653273660269122 | CO_7143591066478966802671867 | 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 | 7258593617156368522489012405625218558009099956915536942751517577056082129162471043770388354265169116157231738078481049031363938180302292628777661597553121 | CO_7258593617156368522489012 | 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 | 6580224368885992039908768320199753435236272759264694812569137014783783016157646186292139721257111663431556581326871128932405377989013803729928400077903656 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,177.45067 | 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 | 82961002912843116193748961376159262512448179598585436609762491171043476574198907868836683071243154349294986396230538499992125806846338655579083122225818 | PO_8296100291284311619374896 | null | null | null | [
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| 2025-07-02T18:52:48 | 1214788880346494677132120402541435792446035694747970734776421400562692873061557362115395159533517880309703565243122465093369411823567739535640980043238321 | CO_1214788880346494677132120 | 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 | 6264540558419160987760836816865443144642993292596101089178382913483153756951614896504740105216572513568951091670747753004828698778513411178567633442411040 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,175.003292 | 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 | 8508165242583803600553028945361749617332549691271682121153383856764319823666206796037416984691477718717461606029834941734094714562299800984368892536931600 | PO_8508165242583803600553028 | null | null | null | [
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| 2025-07-02T18:52:48 | 9304819435087450939939523366056007143426623082347900848983540193877899365773588424347261743504296679876439918720638500255784823033156015875891520111181884 | CO_9304819435087450939939523 | 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 | 609432784120449138414676298279917461603109962189954409727184694839613604004400857128463135618928380308656612225423189997035614042349476931436801561772136 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,178.619007 | 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 | 1311780270161428937558126471718919225544194084060964896821552505915943059975724137657963106633169014437310592970592679417699040113797304922008764422432130 | PO_1311780270161428937558126 | null | null | null | [
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| 2025-07-02T18:52:48 | 5630052845671066895015756818132429304573263885236741438649139846339302981749398758481943513371761199471084250978730278358218203025849850457590044708651909 | CO_5630052845671066895015756 | 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 | 10145293513160672182755623409564563590514187878548191911003856650771013703272463297042823574100940233544630515520477502732908165944073306761726335021157730 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,172.280586 | 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 | 3690820947680785304238137426514954331743775071978441739998883305335002241973490722436989595348282541676252441441630489421138156469470429850345900039492859 | PO_3690820947680785304238137 | null | null | null | [
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| 2025-07-02T18:52:48 | 5316398999955818258290858661288985631323530326027584213476365229270632991238869729606762639968087882600425259989389453666764628912173528318933843834722958 | CO_5316398999955818258290858 | 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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| 2025-07-02T18:52:48 | 11590677639214332902408005726654649883412273653672041138609640418220453467655223248123347868355407039061012520194498748169913488042885704222871099473797055 | CO_1159067763921433290240800 | 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
]
]
| [
[
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-1.99235146
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[
-0.42581376,
-0.63864949,
-1.63724805
],
[
1.01794008,
0.29183338,
-2.86252085
],
[
0.71326505,
0.88676399,
-1.06058027
],
[
-0.06913514,
0.31875507,
-2.07511581
],
[
-0.27250107,
-1.05955978,
1.02068889
],
[
-0.1282121,
0.18236148,
1.05057636
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 309664651829425179590776280488594535323156640698602952426433250887243888988195537588203467739053526717329465125441061915506927764357727689306786842631220 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,176.47456 | 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 | 7035480961252685008639075161694692828100562418070250253006097707932823568784326891702354671745415117714307777974931553509471060023904581660726954517550053 | PO_7035480961252685008639075 | null | null | null | [
"QM-22_Acetaldehyde_singlet_20148"
]
| [
"DS_82ubxqu96yz7_0"
]
| 2025-07-02T18:52:48 | 12460968025511158651609826354772216819780711833662904845353691954469376492002933886919609106975382079228235255706535621595730520413501605207763994589688270 | CO_1246096802551115865160982 | 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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Cite this dataset
Han, Y., Shepler, B. C., and Bowman, J. M. QM-22 Acetaldehyde singlet. ColabFit, 2025. https://doi.org/None
View on the ColabFit Exchange
https://materials.colabfit.org/id/DS_82ubxqu96yz7_0
Dataset Name
QM-22 Acetaldehyde singlet
Description
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.
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Yong-Chang Han, Benjamin C. Shepler, Joel M. Bowman
Publication
https://doi.org/10.1021/jz200719x
Original data link
https://github.com/jmbowma/QM-22
License
Apache-2.0
Number of unique molecular configurations
202518
Number of atoms
1417626
Elements included
C, H, O
Properties included
energy
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