chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
list | elements
list | elements_ratios
list | nelements
int32 | nsites
int32 | cell
list | positions
list | pbc
list | dimension_types
list | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
string | atomization_energy
float64 | cauchy_stress
string | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | energy
float64 | formation_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | property_object_metadata
string | property_object_metadata_id
string | property_object_last_modified
timestamp[ns] | property_object_hash
string | property_object_id
string | configuration_metadata
string | configuration_metadata_id
string | configuration_labels
list | configuration_names
list | configuration_dataset_ids
list | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
list | dataset_description
string | dataset_elements
list | dataset_nelements
int32 | dataset_nproperty_objects
int64 | dataset_nconfigurations
int32 | dataset_nsites
int64 | dataset_adsorption_energy_count
int64 | dataset_atomic_forces_count
int64 | dataset_atomization_energy_count
int64 | dataset_cauchy_stress_count
int64 | dataset_electronic_band_gap_count
int64 | dataset_energy_count
int64 | dataset_energy_mean
float64 | dataset_energy_variance
float64 | dataset_formation_energy_count
int64 | dataset_last_modified
timestamp[ns] | dataset_dimension_types
list | dataset_nperiodic_dimensions
list | dataset_publication_year
string | dataset_total_elements_ratios
list | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C2H4O | C2H4O | A4B2C | [
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[
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false,
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"DS_82ubxqu96yz7_0"
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| 2025-07-02T18:56:52 | 5036876551906419533133179158228984081852099341534108807700128703149999104129361602857270957707035173634549137559096016373663953525402483746252704862644062 | CO_5036876551906419533133179 | 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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C2H4O | C2H4O | A4B2C | [
1,
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6,
6,
8
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| [
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| [
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| 0 | 9232381494639316618495970597486201120595709074336496386753955315733528524849420630700453018742498514647690163163887056375041502030369898665981785820600358 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,169.620055 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:56:55 | 934887921901828036155297732026069331720455710240643706119461738477151901247981012268109988654143870828970869838325784119061959439157035980743549685057165 | PO_9348879219018280361552977 | null | null | null | [
"QM-22_Acetaldehyde_singlet_149766"
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"DS_82ubxqu96yz7_0"
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| 2025-07-02T18:56:52 | 1391470475025007229220836569403534282783580889734609751016623604537143622607965411029573802842754053653993130198784127742026081975802302495085144896148672 | CO_1391470475025007229220836 | 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,
1,
1,
1,
6,
6,
8
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| [
"C",
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| [
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| 3 | 7 | [
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[
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| 0 | 6470915099608246455494684257343642282042568458783514232896659214871090076106117779986639513416328047925702256394630672740060921447232074588189632628131693 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,168.963273 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:56:55 | 1781138378554871921646449072885160399333226536994159991742241853769195829335247700010047206478868395061337303993387103642734641048143770115846868392902893 | PO_1781138378554871921646449 | null | null | null | [
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| 2025-07-02T18:56:52 | 8410941225210510785337945797838718537386167668567430507674131689777640252945229639456370935226993050641486460449948438224048616418509845349878836360162463 | CO_8410941225210510785337945 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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"Joel M. Bowman"
]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
1,
1,
1,
1,
6,
6,
8
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| [
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| [
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| 3 | 7 | [
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| 0 | 884666163816432290620441680019010001371647205570108730778270561964939314706666953246985560227923510511373276870776224539268770200423824946163088585964797 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,170.706777 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:56:55 | 4791671297423359184263644965288881329367469807620722161009624625104990550586342374879325853850703946795718252453375376613164060301815264134505342071499739 | PO_4791671297423359184263644 | null | null | null | [
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| 2025-07-02T18:56:52 | 2015300846262945329966149674013712960741900898128523081403316564035806911612145227008655313614348751112599574391009280802996363388291172402633462781841077 | CO_2015300846262945329966149 | 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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6,
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8
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| [
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| [
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| 0 | 13227890552667288975153132587485913187319207274575239868820128749839029516109794513745070172952949278148118250598837010861805041225641695805477977270365040 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,170.642577 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:56:55 | 5128819164351721328849492166489184985753494712928493093976196472956643294342447422918222946843518484600822149565712326774121930098273583220762730218909064 | PO_5128819164351721328849492 | null | null | null | [
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| 2025-07-02T18:56:52 | 2459071217189031302509425490747279093464297297210010987103119350026978360707850295597251084810692343741198075385846924879963320376603757648924808368812332 | CO_2459071217189031302509425 | 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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| 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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| 2025-07-02T18:56:52 | 10462749174974502617677420202980243325483414188112114379533506044631610792631384407088928343648240811218245328622571413330068945966474019726959421793150425 | CO_1046274917497450261767742 | 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 | 12643213636293490330421928679120291738552707220145456787461381511813665479909194972464330341589024794361375787498563284081564114626186069110311141157765477 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,169.612302 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:56:55 | 12400942813319891751632990193092019492370915396858543280962460810468180406661595567502685047084539596569511477942571468762036070420139443124123087349696076 | PO_1240094281331989175163299 | null | null | null | [
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| 2025-07-02T18:56:52 | 6527155798501029056082767263995291804994541116854979078657552576165224968836829242929468027695913027862964902797753766098065230682106544952343229232117051 | CO_6527155798501029056082767 | 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 | 10502537891423222080065768801479917121802720928458802189719313400099538835166734117808849329288088018353805670569778661111789864765839300818619223495776908 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,171.334949 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:56:55 | 2346301319422750657384736099930749605692133304194183181242093900681531783017882982641607238703844839248000313906509040169283135255768021363153812948552090 | PO_2346301319422750657384736 | null | null | null | [
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| 2025-07-02T18:56:52 | 12585702048968740954387090754268933506575820621229892775962518053310932342503192283970797680750124329063183655017519555340152863342255269786733879709734233 | CO_1258570204896874095438709 | 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 | 8646528840398512661225087459178510811131986283877830978254636467030100424401360725936989744120086938735650044892833748414370190033532892971121947431679449 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,170.371938 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:56:55 | 7239661528030216296105449908745604253263606302835741330967281660957928373021412590791577839697242073718302911596373533752400450104216897914309833794237161 | PO_7239661528030216296105449 | null | null | null | [
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| 2025-07-02T18:56:52 | 7674314855415074703195690887705165285012023437613119177196169280209590298411226833273080132275833306566172877584211107836672005354401996533055884775394617 | CO_7674314855415074703195690 | 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 | 7052685826076344464891019088407641169986421577668431133156662777833702427030168131758807803913747228445252361497185001593367937308471234584724499618518391 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,170.113332 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:56:55 | 65912437263906094970806757848618248669265135971801371791934835351055471367340310921817274822541435405093274934072271847831516081985873058882916604800736 | PO_6591243726390609497080675 | null | null | null | [
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| 2025-07-02T18:56:52 | 13191320531966141684535478793267921013556267953154136327479717506916667524578177488706807879381967643970194581675209331588148475481908294779545363497470972 | CO_1319132053196614168453547 | QM-22_Acetaldehyde_singlet | [
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]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
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| [
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| 0 | 8259270082048402135207429134013888117197530030871414851759422143169609240841553553006322786908373265900190580876581984683787484428526404856115325024344979 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,169.493944 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:56:55 | 267442462946993126391158806195517115307822787017302877477798271867221722120848620934499060274508995116714679674283155441601609113707677034655450813226912 | PO_2674424629469931263911588 | null | null | null | [
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| [
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| 2025-07-02T18:56:52 | 2408585441454785096434161652809314236078188358331348923373510785760089353394540270011017352571605394191653651671624209989251205535337356888103096479552702 | CO_2408585441454785096434161 | 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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| 2025-07-02T18:56:52 | 12515834906962847021672816323675453556248580881344074948533661435086534837938371169860621518932974529999654222337685389224493724879944931251363893417050601 | CO_1251583490696284702167281 | 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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| 2025-07-02T18:56:52 | 6817215231407923041273327041116392866701221931759803776311589695071771594132760722465455892683080966146778339546542812609088058742698496184725880072867525 | CO_6817215231407923041273327 | 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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| 2025-07-02T18:56:52 | 12448777793087061858864710969752286111598920241829675627645547936667446739055643670278977498663571843833704652468021748365830625644548145071828754189402760 | CO_1244877779308706185886471 | 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 | 8560223464762022175760761224464117977962409213545181190419938987355075542860975616640175606890727251104456478119359347359213403908812549778543355619864237 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,170.87647 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:56:55 | 2112750351068108446825183891790199015977274285223986376684141729670450031640441719306259682510910188313809554550555519483224105986064431075701274867291365 | PO_2112750351068108446825183 | null | null | null | [
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| 2025-07-02T18:56:52 | 9658891584155886681673385669546924297317456512875367488442138108348567636728055824453653222616081803617032844429032128872987065323026593625814950380894734 | CO_9658891584155886681673385 | 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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| 2025-07-02T18:56:52 | 9267028803227513832808072467047838452967556073666489276787417554184857649166178161377621994913711710052072265570551252534450585522177209767097241455332345 | CO_9267028803227513832808072 | 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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| 2025-07-02T18:56:52 | 11872208265505319752867077299168692616186243272495351442235512386458261316807961730784483494948628032180497622016172822814685763828684057529722890595549747 | CO_1187220826550531975286707 | 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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0.14285714285714285
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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
]
]
| [
[
-0.9771777,
0.5554114,
0
],
[
0.8205078,
0.6812793,
0
],
[
5.0504614,
-1.6769015,
-4.9291745
],
[
5.0504614,
-1.6769015,
-0.2768245
],
[
0.0131474,
-0.1037807,
0
],
[
-4.6595071,
-5.4661736,
-3.7209058
],
[
-4.6595071,
-5.4661736,
-2.6771037
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 7976005438305968236121675965384900478571365430465458805579020993672003763768264760670077698480024861633870597413737967030707954662958802120333923035345771 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,168.804002 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:56:55 | 823198144499319204117837362442888695211989576414897653516938153208523075126506580294263104754582100508457331987698452636686263240458966576543406839699609 | PO_8231981444993192041178373 | null | null | null | [
"QM-22_Acetaldehyde_singlet_149997"
]
| [
"DS_82ubxqu96yz7_0"
]
| 2025-07-02T18:56:52 | 11482249814333279398810690151794789856584508370825350661832715723922042372351739083798823409600726869091034316367888501611413028648131036400194468493982189 | CO_1148224981433327939881069 | 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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