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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C2H4O | C2H4O | A4B2C | [
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| 2025-07-02T18:52:48 | 5059167736941160742976148476518066695879451785132109945477045349355001588935881713890807028079147846051218138139744302686106294176725840288213524541694547 | CO_5059167736941160742976148 | 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,
6,
8
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| [
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| [
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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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]
| 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 | 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",
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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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| 2025-07-02T18:52:48 | 12899024781045421912219205272888520314909273660322218356214011368083520349309995841495925849130881484340438711338007778556354888424448611082351644184828389 | CO_1289902478104542191221920 | 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 | 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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| 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 | [
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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 | [
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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 | 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. | [
"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 | 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 | [
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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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| 2025-07-02T18:52:48 | 4399518931758443895550334637162203462827662560111327080424748750951314444805257058713894257989404739274017135717135364353626549558560888897178088417685198 | CO_4399518931758443895550334 | 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 | [
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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| 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 | [
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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 | 12460968025511158651609826354772216819780711833662904845353691954469376492002933886919609106975382079228235255706535621595730520413501605207763994589688270 | CO_1246096802551115865160982 | 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 | 10833208201836459764461814687393613088066800097185029254962011861053249786792250033181088794617014594222112841653784896091413180967678503051857170269821623 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,174.053138 | 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 | 12119102126392626880825968690956025623721171035838728699872104788506887513725044311412911321591097922373979135446261142111082625624118577193349775817337161 | PO_1211910212639262688082596 | null | null | null | [
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| 2025-07-02T18:52:48 | 12427586094362671099843325614365885531893705734246657616683894292417229198476718275937411874318796662386080220938851340790554505080492548484725509836632860 | CO_1242758609436267109984332 | 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 | 10338951922527503567321703204904838361456773072924348446274912183694154449872831959416655648525399445148344185002324224203806274236989523168271283469197320 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,176.171795 | 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 | 4326780195158321974067471805343814011628311069759439456513375481211129488067018297318264814722603912338728861293081606699563998374120023344897289563129132 | PO_4326780195158321974067471 | null | null | null | [
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| 2025-07-02T18:52:48 | 10654114922280888844680328616787266183534486482146353037679553653326440386454579819924022818442249002973684983516808971324956306419135370176696951576924556 | CO_1065411492228088884468032 | 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 | 3205400156680584298428880221827539903393889756840433209896363544139447141790572836909942828054949344840802242477831594362598839427600222898832072284966687 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,178.156863 | 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 | 4155760327581674553439820206164002049863029797533628904683679941828920388649760307842598828992958328773430510976061285122730501577318711317877249319551030 | PO_4155760327581674553439820 | null | null | null | [
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| 2025-07-02T18:52:48 | 5907582201037237480764637712531604820212674370646173366315196787666340389176494187401041157650420844570690859457402816566916174950180628853576654709199436 | CO_5907582201037237480764637 | 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 | 3397492483339041811146246578563319719473578519335724804804902045147548692749254482605051971982014493439306308685062511928906066460691355435823417167698502 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,172.900317 | 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 | 7085750454975376191699491323301319571677826256991907618263936102053279471424124497504369667138524256286248004251370801138943365941358106903449931590902086 | PO_7085750454975376191699491 | null | null | null | [
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| 2025-07-02T18:52:48 | 12946769937560982002237034780987261861342979965731966511927120076524551060316341360295592439261352326184155788065019972300954151762320609447347454930567731 | CO_1294676993756098200223703 | 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 | 9703710492233621144179068651130377679072812415981163429573618763362319396624139578433988941230743425009168854816598460339094058842648523708412711739203480 | CO_9703710492233621144179068 | 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 | 10850081987250855346992909212646520585930553509447942399775385485194311010174570342984862631575908825542681913270316437031136070451195841648900625410516707 | CO_1085008198725085534699290 | 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 | 7900644236477795741428187600729333323493642517930087142815976766503107650727214950777644662594834005816626828959428625976253402711215047599986423155588635 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,171.97107 | 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 | 2503124152808118975153288161037718662077112894734865016981499787345521627256721218952669144898141093530637610431474509146890110921939593996389975320651119 | PO_2503124152808118975153288 | null | null | null | [
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| 2025-07-02T18:52:48 | 9023716777410214933634839712076824698251246438382390771668951124836758623204357068116102522978543811542020120589151964927559600056417686183436496506922465 | CO_9023716777410214933634839 | 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 | 12771738883409961737491199136872504811875589866889189937980369798381016196004636206477739288005226319813966432422939207352809628744282160646627703374644834 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,162.218155 | 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 | 5222620367921062796436020556797162168569155970453757086784274824230005503515556501339404858223779768740346083312546948176302323657318931291742965156529936 | PO_5222620367921062796436020 | null | null | null | [
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| 2025-07-02T18:52:48 | 8733789948074967048722237672204774254044624831405241700135436019350643752790626790754364328057263451745673116118497258287660918191305942078454536046132209 | CO_8733789948074967048722237 | 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 | 11158326234426949019841361180505268535400760935575637985184142351778430769844286379262779810329371079244475156217337370419443556718153604171528421235062256 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,176.144398 | 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 | 2121277739677721281339485539857756893947449199755123240386032523688025303943483842816326678359121173452777590581773975135041713046754722946337417166073925 | PO_2121277739677721281339485 | null | null | null | [
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| 2025-07-02T18:52:48 | 9173258604887975323305398181021025201452487548347405842819514827536701436868592011777105626243431535015082220391286804707145759612292717226416283346227792 | CO_9173258604887975323305398 | 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 | 5082826124754258632827567251484430295257959228274767220051705182230035569287457050260102844189054723673283507884800368119725049221648462162260453045236866 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,177.081534 | 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 | 6827588169610907616268715872346386587111602106746505830636451846614465331242495350238155653319267239090757125695841795603689263371854333142780087475943963 | PO_6827588169610907616268715 | null | null | null | [
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| 2025-07-02T18:52:48 | 9140619644663600825979518974537780268481543443738205623607669195360829892040765188645037110434545556079808212524837177146721486517920198351568255405981482 | CO_9140619644663600825979518 | 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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| 2025-07-02T18:52:48 | 5663305936396366657836123470826871964166980021637698466515534902786655796710007595098680908911875285293104061493617385383339111064363390464016918300588590 | CO_5663305936396366657836123 | 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 | 2474090002015328221514430292590227300977660146000933851999576317364971528047470533771331031873561933278956796058635612062669614295374064980880485617865010 | CO_2474090002015328221514430 | 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 | 8642594060591361905461409811070409471046885883662171223872991791966838162379790803744881976729114078274226522239905878766267962722955188593794663771020553 | CO_8642594060591361905461409 | 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 | 4250785085708630934327199236294524073616927865366381096672737976721318287032866475458148347825296012388160050774710343754939732263455293480349564095439990 | CO_4250785085708630934327199 | 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 | 7981607534387666942776839094438974651473340605281304415157581299547987273605829366564192741119865688898727672246787716799497438094342435632256925781536080 | CO_7981607534387666942776839 | 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 | 6901006628562042854067574388130096918479349607229490576815026992560303717694002481394300570839768990837192579902740244836760931462560537324830645079399 | CO_6901006628562042854067574 | 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 | 11903073880448143142468814659952488657517842134835509204951474308724018183894986351237840990300010753176930744559057103079529593656971366628853048089919157 | CO_1190307388044814314246881 | 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 | 10469597938539062856448040991801554712823675654420807355418187272429564263849188211324167808196000094219244337191470339064555301082620553087734650146748688 | CO_1046959793853906285644804 | 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 | 9598158390081441782691777058550712776041613483169850411983181238674211480181522732903361707983292125516640148010801632505709009000047148791673622851286399 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,176.106632 | 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 | 12597418617320009518091962428558676322847193079453576947570143785293883160693963348433876140141033091086631787382834165642938704724463154058655465435635026 | PO_1259741861732000951809196 | null | null | null | [
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| 2025-07-02T18:52:48 | 7839816173357962451008898601440057389216882651557090584090324053712226870920722104507144376280434269786682460036616024276727863421165569859892115441268595 | CO_7839816173357962451008898 | 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 | 339722924624597947936519539789059843351062615967847759764647010472935171287604475246984527292967915836422825082375145746965904625836383845965691626992003 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,175.134393 | 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 | 11674500158095596153145641023296016789373817437548361039192998328214779402957942730954599839150158988534652966478471088166534105360080849371465098351442286 | PO_1167450015809559615314564 | null | null | null | [
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| 2025-07-02T18:52:48 | 8088673306463247767660983764329997578378008974068356273564594999713605140282808925740991366019983773959017289878953159430365007743120660704852373535541277 | CO_8088673306463247767660983 | 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 | 1244916170899973437741982581412294682394418887330633996917436506184219435663478182903585911378727291965470392162170301709611364958080955362926160080033826 | CO_1244916170899973437741982 | 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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| 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 | 6043809687693723967035537635234287448022771447729019280388080359557459103412899626836586221654003036520947475255779081339784293332251772371153998041367941 | CO_6043809687693723967035537 | 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 | 12026495538377290166082938926319333631774575849094225290671127891121532700649418185665966081220449843187796195655018304461409262910031763770984125748582142 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,177.377738 | 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 | 429131926156456572876253489029621104956837264698672029201162933559356380841470040751840832198457772312396059119360297311240098696575692451443347866206068 | PO_4291319261564565728762534 | null | null | null | [
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| 2025-07-02T18:52:48 | 7341099436588931492493879861954468889443671757298934175243798756135509196435682627411371434597492134208861827646023242228323588849421920333248269854387217 | CO_7341099436588931492493879 | 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 | 10248633121570363993165938486819063279084205080332420701213518900796297083264145874508852120923191336579870233074940891381632928584826810903458162226834863 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,173.624744 | 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 | 1849933018717892600454013662536483365915128505057985839432979264506289637247427584811879631594033755583654483119160580379401461658290659074175748111371197 | PO_1849933018717892600454013 | null | null | null | [
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| 2025-07-02T18:52:48 | 13397541533066511302799583353984883738655880892775749030041127708792553215937825608169370304201396252435091693374965793365232581175064007274272982820793420 | CO_1339754153306651130279958 | 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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| [
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| 0 | 9624156953954158973091925475606399820831042019808602619248262569517638239559880585938309118535779175199362281018786334270221898622698978555464878884237221 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,177.199667 | 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 | 4051927317659543165067922831655820128439836880936812541001207008510697846977189134625923081536641772016151496335425799963211041865389946217124689688572569 | PO_4051927317659543165067922 | null | null | null | [
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| 2025-07-02T18:52:48 | 459979030708621205759363660680882119445588524433612740285988138145480697163359826631870843985333050075586394487328442470361576296531864043890279725443577 | CO_4599790307086212057593636 | 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 | 8993099407509043461806076769231843545481222540229411189415253001814943557561329921474799370670601110968765486065841273296779641162713017132470304467158015 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,177.846585 | 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 | 2713197589935052790871220392357247685301328966805389528234288189682594019305893052516393847168041257704019949655513846113930679708295455405375180109758084 | PO_2713197589935052790871220 | null | null | null | [
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| 2025-07-02T18:52:48 | 11568478096085249787214328274582373956378578086858974428746990410175265921326864315628225088135906263617644782665883750937580863087896293936343768018006365 | CO_1156847809608524978721432 | 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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| 2025-07-02T18:52:48 | 8452045538210593264856891925958083871304061775757614829837658649227334758283833206114547350643351129512359545544882334892212486447081983183910548432457944 | CO_8452045538210593264856891 | 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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C2H4O | C2H4O | A4B2C | [
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| 0 | 5825884654654975372450117278772470814188682234457027052121863124182872363707559160455304530784192387284181879583843376929042680134655240731121444754986802 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,175.290658 | 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 | 13344465674263412366779865164008484642946603219381325783212586967007456403369939532541870790821244823668517799122835138010591392964650039444729682744629197 | PO_1334446567426341236677986 | null | null | null | [
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| 2025-07-02T18:52:48 | 873108819402934314257693507661166684016409105249252223941574245669788271555256262548158823484776340757144706141248786339980018849417018416309353599023809 | CO_8731088194029343142576935 | 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 | 3605265155484605865889896113930429524654660804381412794489748163093161120370463961167757834398455331737585813908621069156195694338089945280439663261599301 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,175.709732 | 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 | 351201666047069726532567813417858868135002528633229268328560297810713826216434064080551538953367095749061333472672101698726431255030100898022055226345507 | PO_3512016660470697265325678 | null | null | null | [
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| 2025-07-02T18:52:48 | 5345710832666164122384971500221580768807842958253431983225962077757366642078270728527905033608288179076458490019095336880624113584223180885995749423011718 | CO_5345710832666164122384971 | 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 | 370152680335139672275352718534235052173711591843584411383722876951935021710671568926708614411133620218670813273769331440641003520786676774756823025178007 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,175.382058 | 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 | 10920211200798129423766533200557676623059088695184353908173717868532137957540847922129814416659768231648179384469323896916214495709538704563898717106144858 | PO_1092021120079812942376653 | null | null | null | [
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| [
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| 2025-07-02T18:52:48 | 4444358551473862535281635028058242701483011845744420508998975218863070298237954022933997504204240303494720362275909001321752008798194998305604034680847154 | CO_4444358551473862535281635 | 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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| [
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| 0 | 6815447275273205246662712944740048193627801100005472058286593610808928597787251110936799880268204863765589801045160253478744895360656528333397480207704078 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,178.249958 | 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 | 9731028468708789591892544257228419990399386238931941904484837228611264057558968223029582509530516992994558978040852796612943260930802357155813838700253611 | PO_9731028468708789591892544 | null | null | null | [
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| [
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| 2025-07-02T18:52:48 | 5724126435456366126479121788495636225721304251610967633318026443385503202814691754389627609845444929868980499131411750529571743902974476786704483911832297 | CO_5724126435456366126479121 | 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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| 3 | 7 | [
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| 0 | 11817656845650362311603637490044723990066910572062380524771121997039383952668348630358071978670888189006779428696821155820300513622670529692230174010787782 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,178.666638 | 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 | 4993916234501691049631882267019684496258238824685824356937516109925614572556929238422557551180877422093368749954813132799709679253062449882269812134169095 | PO_4993916234501691049631882 | null | null | null | [
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| [
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| 2025-07-02T18:52:48 | 6882335815047049007513163963767801940763205129982827708656425270944003828030534320692175012421060868523819958057837603666278342013556425791257391012450340 | CO_6882335815047049007513163 | 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. | [
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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,
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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 | 4636165175832158446464153323280568702594844835534114644328726287409860779300533991266792944578167777806778396973452181183692869999082311464728427467465580 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,176.027645 | 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 | 12392096122885862617596360062384991658052141070737869887344866352782274279371228449896026715279900314673148306269910917153522214954653800794177399041673431 | PO_1239209612288586261759636 | null | null | null | [
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| 2025-07-02T18:52:48 | 2578970637702674025453095193681849385689968444185155838063459610264442334333270673638486447365433595606646056892966016202868059411421557588018674482938702 | CO_2578970637702674025453095 | 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 | 7343258665774212549815880727006368526622156869176043849401080316210095799343383024198660389002075766561275967120391045642439446036865557311317193496993982 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,169.385683 | 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 | 6392064332152209259833289330196168302171741037443454987865001191526416569096262572811105472277150132101750929163582372064564694018685109552530483437431575 | PO_6392064332152209259833289 | null | null | null | [
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| 2025-07-02T18:52:48 | 4908604852406793175305848304529568875988248063963083110305243445758863411630609938464334837996660381727981194010235905604103260695476724423914775351869672 | CO_4908604852406793175305848 | 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 | 9731273324086198881488039790750559254711801199503083289836459920993229094324261632072182320922396661891196178122692984668525869755553722055728868783588964 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,176.369407 | 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 | 4984144507495822475990829319853849513345690338291379857224941566392518561869206807092100845249683116244063035267609283083198291575323932819893082182420659 | PO_4984144507495822475990829 | null | null | null | [
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| 2025-07-02T18:52:48 | 8187133274947005039455996793472138680818154620111731526892736586874967101351789568105353461669631311468160965363129847679343772511264895991062818985633824 | CO_8187133274947005039455996 | 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 | 2687668760911831547725806439674784586252505815923296927638783042843941410314457666945353995056188254566506542709657420594842130334217382565182081634814792 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,173.215716 | 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 | 9442864471047284870318450040371710107440661885619377747611224978869450772009644836994906985450659582399305863320126580701577689251675194175930876693862587 | PO_9442864471047284870318450 | null | null | null | [
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| 2025-07-02T18:52:48 | 9967728524805764670097427997664892186186945839925162346499023198815892807209960395976255901749005530693757442013975770075816962367464844651716920636874949 | CO_9967728524805764670097427 | 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 | 4784365664787974501575183267953601554715307980882706189252102239135585494897271717589112328358749089666960995478808054400311340918129322208029315200268234 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,175.355902 | 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 | 6695143080299134261587501143444308778681453297847125957095923094652001589369475835092436727736731348854083122988147019828282839383037571397655205427400192 | PO_6695143080299134261587501 | null | null | null | [
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| 2025-07-02T18:52:48 | 11736847360206181217794923629148176454753904101236627416925979131298623619462882205624160440865153557658817007763991707786204350254524892704589129497801060 | CO_1173684736020618121779492 | 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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8
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| [
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| 0 | 415917893100247205392395826733282792916936888323616045597066092798739328377840930268751913359486488047706341102984822637597561930903296833407462220887289 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,177.066826 | 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 | 11798156309761069338667570121397732534200179840412863817968644186396775976377393286916757781072909287465839471353307773318959964794800700314225309586703001 | PO_1179815630976106933866757 | null | null | null | [
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| [
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| 2025-07-02T18:52:48 | 6512172437901177377483883178302113590848922345075844677818604629240848455256391830558565097249492093647969376538558840199786340983415333630990853173026637 | CO_6512172437901177377483883 | 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 | 13187638458410708819823070589128993375333022915524979496130992901345604027629231913981377811392579816400855888812439063073742633852626762943471874621554998 | CO_1318763845841070881982307 | 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 | 5121831199665167906241268223014813336799336710913318804533421117603931682106584344389873189657444216632404291607913461292430681949749157831738341343008379 | CO_5121831199665167906241268 | 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 | 2408077507817622792814577702624709575821282215312219370274955413135875163120562168878046886905231694585188398341519361899528479092974514991625074619726539 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,173.95537 | 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 | 4151851358686679215005959475162700597425922399748815935298053726556931823962039160326853403176301595646202448341608722063618541145920492198665563809598495 | PO_4151851358686679215005959 | null | null | null | [
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| 2025-07-02T18:52:48 | 1230354106796856007556831084767823288418099361197682647302060957316052660684412633578971577937916679748200196313478053774628323191733383209689788781828136 | CO_1230354106796856007556831 | 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 | 13031117502047062965477579496028398771732003964579633899201838408076520476659696193956408190697597023484211732190729867156613921485860397234741706471132640 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,172.875775 | 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 | 9268560396629627930769931804422019012611214001350596368025937463031842053804737903019208568494666599027212896784123376767444641407290863789941409880695535 | PO_9268560396629627930769931 | null | null | null | [
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| 2025-07-02T18:52:48 | 479496785059932971870677123649746787365566568236715760753929900442634395041575886177139902778387018430318670304141931450608194853324141309017162702083723 | CO_4794967850599329718706771 | 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 | 522816096328398295254258683715475556856193260825079897131710677618615338588911157474061948038098683455674570125346693695827669227065249424892530262914882 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,175.684012 | 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 | 3668573921973800992319613457265645739867897356623005954827319103234186110829035446531930723803962231983418981510655215768680115578794698417541596539360784 | PO_3668573921973800992319613 | null | null | null | [
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| 2025-07-02T18:52:48 | 7691630353919229088156627005109873494115048365061226042586219101746834617182749904112721079844254883179403572202475410405730906172606622265131530757152424 | CO_7691630353919229088156627 | 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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| 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 | 10578055307731425418483457758684518808103792453681763037640965121176477747768560618664227783237179868906012934971311685091649522751411280256034323249634933 | CO_1057805530773142541848345 | 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 | 4205865103286943405592851019973036704116204331594045130086880714581784574042289129111429179457299685661275667920648660939140543441140638641775292704295562 | CO_4205865103286943405592851 | 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 | 1918320274047209545334698538821600356917036687677717408000818396886023386063468550337173167263421319533742093551716405920727899406427070022218325526240566 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,178.235232 | 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 | 9616379420755487766114988580186668453633436014123315856512355724358095554765166710805075319046230217745006337846636246574553803558852101788981977289686565 | PO_9616379420755487766114988 | null | null | null | [
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| 2025-07-02T18:52:48 | 12171359664551613339772091957574658140730479463205994470923865156777426101481219320951706697403267582547179849719597671797831827271549238432621807716520550 | CO_1217135966455161333977209 | 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 | 11438800704707386427221939374151978253857347725925653494991049560549405246855167663784239381245015794483246754601428212706434785079283521854392090235490401 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,176.420833 | 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 | 5625544599194078183385693232936569707071635317888375548573151921953529801628028284733454784906332575441856943820987485350490980868245243015886984467311598 | PO_5625544599194078183385693 | null | null | null | [
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| 2025-07-02T18:52:48 | 7973883988073523806424282607677381391640862911556564594109240567897287885912504799946339935244670189412331010084564192480485115352890006844090098555466590 | CO_7973883988073523806424282 | 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 | 8899454896471730141703879400227630547208170822828291052153853355906912998061663580397091694053220126968484276991949272231846570558630493028497003700909897 | CO_8899454896471730141703879 | 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 | 1124362307005749392410915345361777111111876214508082235234927939112643985805760083319895224880598897486122025533015443596376232599242697493770146708059571 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,177.067958 | 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 | 1682386000431698302875321381431364873790540954360962683352878761283973242176806346838845197817366477384641926610386278426147995251324684297751259854757816 | PO_1682386000431698302875321 | null | null | null | [
"QM-22_Acetaldehyde_singlet_20467"
]
| [
"DS_82ubxqu96yz7_0"
]
| 2025-07-02T18:52:48 | 9953226835286726373287860076128190387802949801133993732833173651374896562685126476197645429960550872413710316321879800373038580202845654875493420659577034 | CO_9953226835286726373287860 | 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
]
]
| [
[
-0.12240134,
1.02500885,
-2.48482978
],
[
-0.72207091,
-0.39799725,
-1.5265397
],
[
0.93094262,
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-1.81703413
],
[
-0.11363689,
0.82395523,
-0.66812278
],
[
0.06300162,
0.55661244,
-1.54954681
],
[
-0.07911223,
-0.94844996,
0.62468456
],
[
0.07992446,
0.0423769,
0.93026427
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 11378645337778429704976638155927226646214902329348235203075388877064753069480640300485567571563258370518069863002949661133199631022413471925670961967361749 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,177.169043 | 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 | 6079188956564083252583156112109278720235757496493334783777363597387523032300605276252404473412477275403319004183385742833426482497742682753774724694816507 | PO_6079188956564083252583156 | null | null | null | [
"QM-22_Acetaldehyde_singlet_20042"
]
| [
"DS_82ubxqu96yz7_0"
]
| 2025-07-02T18:52:48 | 6602995226543410723466978769200983030312158511888727751308107223003710868253332096585985948092352605033590744861242609645024618608541654858584604036895062 | CO_6602995226543410723466978 | 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
]
]
| [
[
-2.0253154,
0.54606404,
-1.14960515
],
[
-2.39720078,
-0.19110475,
0.69165877
],
[
-3.09023668,
1.37195755,
-0.51396142
],
[
-1.504583,
1.31573338,
0.38126579
],
[
-2.1875645,
0.80825632,
0.08819393
],
[
0.26801314,
-0.47889242,
0.34208553
],
[
0.87259598,
-1.18974458,
-0.06331505
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 4277502766667143641239789075904399424338142203938417510479396916086592071420887875356804714488783161605964246357302274959043530317092818398152934769850979 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,176.200342 | 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 | 10020721089581743278742098990442042756616627499795987929453705435113291543211619957661347042980871811251263594857876501553350144527956425683413175147227110 | PO_1002072108958174327874209 | null | null | null | [
"QM-22_Acetaldehyde_singlet_20460"
]
| [
"DS_82ubxqu96yz7_0"
]
| 2025-07-02T18:52:48 | 2249557811373813239613417176057130327393309364968131636678574981769884231830113839680190549827319879254655287729274424884224756561373976091764767601073600 | CO_2249557811373813239613417 | 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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