Dataset Viewer
chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
list | elements
list | elements_ratios
list | nelements
int32 | nsites
int32 | cell
list | positions
list | pbc
list | dimension_types
list | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
string | atomization_energy
float64 | cauchy_stress
string | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | energy
float64 | formation_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | property_object_metadata
string | property_object_metadata_id
string | property_object_last_modified
timestamp[ns] | property_object_hash
string | property_object_id
string | configuration_metadata
string | configuration_metadata_id
string | configuration_labels
list | configuration_names
list | configuration_dataset_ids
list | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
list | dataset_description
string | dataset_elements
list | dataset_nelements
int32 | dataset_nproperty_objects
int64 | dataset_nconfigurations
int32 | dataset_nsites
int64 | dataset_adsorption_energy_count
int64 | dataset_atomic_forces_count
int64 | dataset_atomization_energy_count
int64 | dataset_cauchy_stress_count
int64 | dataset_electronic_band_gap_count
int64 | dataset_energy_count
int64 | dataset_energy_mean
float64 | dataset_energy_variance
float64 | dataset_formation_energy_count
int64 | dataset_last_modified
timestamp[ns] | dataset_dimension_types
list | dataset_nperiodic_dimensions
list | dataset_publication_year
string | dataset_total_elements_ratios
list | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C2HO2 | C2HO2 | A2B2C | [
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"QM-22_OCHCO_cation_5245"
]
| [
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| 2025-07-02T20:08:11 | 2228456995273559391248951888598678418711323006508428519662115177082008184990305926063804721267632520463870599931116959092524777987303565353903844087337387 | CO_2228456995273559391248951 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
C2HO2 | C2HO2 | A2B2C | [
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| [
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| [
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| 2025-07-02T20:08:11 | 12157648809192619331308554562560549140525660963782952833335561958561008770929348929758565484546624848064029508073893683022676134298963286082465250526924767 | CO_1215764880919261933130855 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
C2HO2 | C2HO2 | A2B2C | [
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1
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| [
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| [
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| 3 | 5 | [
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| 0 | 8606135473938939633130141750170083844907553302335313840833154601381866885906408804698434531878968911847060501325991988578172157850377659919357420421832411 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.396819 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 10499505628018569477008721554816118523210701450454551991255127442902166285859017858898889714227394747244619685217213265209373056314043867587635534179252726 | PO_1049950562801856947700872 | null | null | null | [
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| [
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| 2025-07-02T20:08:11 | 5309286728858477470941125490621727492209620741922636531938110588871876849029561569362359991668624128097562339835012033888814395864751748874372694865501619 | CO_5309286728858477470941125 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
C2HO2 | C2HO2 | A2B2C | [
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1
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| [
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| [
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| [
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| 2025-07-02T20:08:11 | 4600656834538429991132813041650231230372557451958056414612534240471824229338677883246585751300034392471397023368716972328643484634292326650145529888638217 | CO_4600656834538429991132813 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
C2HO2 | C2HO2 | A2B2C | [
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1
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| [
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| [
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| 3 | 5 | [
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| 0 | 11484483125587276653004539000238327232298486386857492179959699703633936027681525795438528121567286543484589731663922599178647092147693806882879670749551172 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.360814 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 7153288200094476017150862957533718674700403003368953683785223182296978259889164897576821812820740699737374545697035830800159277613847445291185323655437111 | PO_7153288200094476017150862 | null | null | null | [
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| 2025-07-02T20:08:11 | 7327766226912841982126267339950626355835133290369265152145323245056346932062872266964528798464794421874571385420187497441227835308463960178652317310486003 | CO_7327766226912841982126267 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
"H",
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]
| 3 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
C2HO2 | C2HO2 | A2B2C | [
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| [
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| [
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| 3 | 5 | [
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| 0 | 13220090863420818312567981963431826285107544650093255997636105179058762781158810218842098824298647263378466439010107163674421340928292342053239939847553679 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.393413 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 1651697439651733185739729408351516802936538026352843548947159143648939799170834954383849481752571481607167240686166119638126249050827766994054405540701010 | PO_1651697439651733185739729 | null | null | null | [
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| [
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| 2025-07-02T20:08:11 | 10901112004966266802422218084064314445914927632543137978768226969047910557224893826754242781384757788130165450013337493406791009999692137605446138774199740 | CO_1090111200496626680242221 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
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C2HO2 | C2HO2 | A2B2C | [
8,
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1
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| [
"C",
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| [
0.4,
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| [
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| 2025-07-02T20:08:11 | 10163578221967246671138235282628358024072609350815927111917584299601160284799603792734616646830029796394953031494346050514014621798883012464905003196120988 | CO_1016357822196724667113823 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
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C2HO2 | C2HO2 | A2B2C | [
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1
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| [
"C",
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| [
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| 0 | 3788083679604800067946906922385721618237200774178441185703144291425128954796793952971865108511923527288763776956390909717933109693529769856506075836172726 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.363696 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 11300224472254138087504571777634802637576504183749653318927849607887370008353173109167621032060651856099775505420619245293606865623690985634793387022860458 | PO_1130022447225413808750457 | null | null | null | [
"QM-22_OCHCO_cation_5163"
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| [
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| 2025-07-02T20:08:11 | 4773949894230215064217672327719195694049814299376912331929846477330837538743859835455840491741139027135938379972087644922337819124582314082736393539192092 | CO_4773949894230215064217672 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
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]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
C2HO2 | C2HO2 | A2B2C | [
8,
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1
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| [
"C",
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| [
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| 0 | 4472944767953728792422920810476944210051337219833796178435531865674532055071750566699132472926733097879474785210275897795150433501673273753327277731353957 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.321003 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 1892757231388031494470009871447933190101033548889306757671648319127918884139083657100336843592622282603332508477876336767964848494474171327268272791559552 | PO_1892757231388031494470009 | null | null | null | [
"QM-22_OCHCO_cation_5033"
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| [
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| 2025-07-02T20:08:11 | 5485982936043210906720461786700659769103297447415130707359987303028359770028186422636189381968047925090183817980022452388452832412724053671392391180079827 | CO_5485982936043210906720461 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
C2HO2 | C2HO2 | A2B2C | [
8,
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6,
1
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| [
"C",
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| [
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| 0 | 2044563962412464156622849555840480341786992887360804363728816599673542770173649932759781977859851706234573376578282792328265555205042780170940379023700898 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.342958 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 7235807157474040465653292117135757098746490454302350252278561391666585126329787093442200996282333279704094807561446809357466579816008582259113455950837557 | PO_7235807157474040465653292 | null | null | null | [
"QM-22_OCHCO_cation_5094"
]
| [
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| 2025-07-02T20:08:11 | 6028541165142386748534915127951865966217948049709934033005618627231412364961025915747640060847638792948310555516559360883491857135282068555927180431956167 | CO_6028541165142386748534915 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
C2HO2 | C2HO2 | A2B2C | [
8,
8,
6,
6,
1
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| [
"C",
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| [
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| 3 | 5 | [
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| [
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| 0 | 6078967612352952455412079045030996129478818409903292744439330176744402767754280524986299519253903650640170869174658002141491992424375396093480334765681833 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.406235 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 283737460671807125708245223291974774635568848994816284397405925546181975948015892106383116918800909353919805782653806241020954254576228733266288798140747 | PO_2837374606718071257082452 | null | null | null | [
"QM-22_OCHCO_cation_5314"
]
| [
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| 2025-07-02T20:08:11 | 13163276076998377761118860093040470779763106871770790876873824999714821497342312008717935212297086538647753833296485611244897977195317045909363618483410143 | CO_1316327607699837776111886 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
[
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| [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
C2HO2 | C2HO2 | A2B2C | [
8,
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6,
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1
]
| [
"C",
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| [
0.4,
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| 3 | 5 | [
[
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[
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| 0 | 8290021642885474842283864860220179232713098214849464226203948481619662524441909105473450403413077522152879725047066510359515952564746434073220016772605892 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.324778 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 4061830086515293453797640785292934617446517851222344091302137038431683816121597372402686816360295785299711923060132739268298176228827483704809797160964329 | PO_4061830086515293453797640 | null | null | null | [
"QM-22_OCHCO_cation_5040"
]
| [
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| 2025-07-02T20:08:11 | 7588828466125709689704914752734643206311017600403338901130604566543077618549080218081933277021676310127136756801682587848710205003813653232157424062988560 | CO_7588828466125709689704914 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
[
0,
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| [
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| 2025 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
C2HO2 | C2HO2 | A2B2C | [
8,
8,
6,
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1
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| [
"C",
"H",
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| [
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| 0 | 13140571823540191249159189716681593831011886657200356097661101031088562142146024613195055087123074205122919364242766185846098268714976165315739294070241135 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.367433 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 583076583819721745967011834133414244008952647080334901474911432649750196331764932145039340454381439186485328240561792214191635500932858180003885223768379 | PO_5830765838197217459670118 | null | null | null | [
"QM-22_OCHCO_cation_5173"
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| [
"DS_lcy9bqjhga53_0"
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| 2025-07-02T20:08:11 | 9366930668080276745871173888099700369667024344283075928192380075042064060031648185008329878421126786265137508196542968659029241519686174661799371299779586 | CO_9366930668080276745871173 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
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]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
C2HO2 | C2HO2 | A2B2C | [
8,
8,
6,
6,
1
]
| [
"C",
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| [
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[
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| 0 | 12439692337051911280622568060374756943590983012410295764530744458684045523734690126954891451529525284464961156354692129998058413869872527247948335289492748 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.316824 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 1356979886276552273043419248901323438821901931749589449691941913035389679075143290168679070920907384548284708237480777651722861031142662266750639022205884 | PO_1356979886276552273043419 | null | null | null | [
"QM-22_OCHCO_cation_5025"
]
| [
"DS_lcy9bqjhga53_0"
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| 2025-07-02T20:08:11 | 1489566627003951171349594880111478641993976253405904048696796676925541080792529995135364473530739158264883118696643599469389403731265995093867515296089216 | CO_1489566627003951171349594 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
[
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| [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
C2HO2 | C2HO2 | A2B2C | [
8,
8,
6,
6,
1
]
| [
"C",
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| [
0.4,
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| 3 | 5 | [
[
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[
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[
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| 0 | 5001390576647135918414882061964715805318746104126891095019067211001774278606673147690827649625488142916540473642540538212418065189697506905515028630463366 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.354838 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 3424699127680658704766625102692866242393884832872368822271262783397319180886450577935179973671290481106673971512162183810486086273674010035869551521290928 | PO_3424699127680658704766625 | null | null | null | [
"QM-22_OCHCO_cation_5132"
]
| [
"DS_lcy9bqjhga53_0"
]
| 2025-07-02T20:08:11 | 1785509452181040754375902837018850453346807986460863618562907332273576807446622993162855731174697063500529845565235751153732234797442997080914706163443988 | CO_1785509452181040754375902 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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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"O"
]
| 3 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
[
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| [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
C2HO2 | C2HO2 | A2B2C | [
8,
8,
6,
6,
1
]
| [
"C",
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| [
0.4,
0.2,
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| 3 | 5 | [
[
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[
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[
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[
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| 0 | 6163575630673146581434535809803029184264369639636487554559929626844095131880003869605761755810614652081432649847793972866629454290035921790214867777498129 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.385318 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 10284915630393982172148982185150664283343262603744806483970182948464925757892391553366170278549654662208346405960377271304049584420558867680611852491695121 | PO_1028491563039398217214898 | null | null | null | [
"QM-22_OCHCO_cation_5246"
]
| [
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]
| 2025-07-02T20:08:11 | 6605601094796161298844102111140534464593241464028775753915425929882211130827217575927998418452657264947892859748608173288735793243323929089180676329596186 | CO_6605601094796161298844102 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
[
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| [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
C2HO2 | C2HO2 | A2B2C | [
8,
8,
6,
6,
1
]
| [
"C",
"H",
"O"
]
| [
0.4,
0.2,
0.4
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| 3 | 5 | [
[
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[
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[
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| [
[
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[
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[
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| [
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| [
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| 0 | 11056872370219861309918939985038572430102171342411311472896115948321484451175444460404056326589547065613885664914308368519705540766746653234484087961796725 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.390422 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 2151519752334249270532821194904711198454068406870873363501907597533186436608123468243271034414834160115089003322621314341614859096730367931370370428008625 | PO_2151519752334249270532821 | null | null | null | [
"QM-22_OCHCO_cation_5265"
]
| [
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]
| 2025-07-02T20:08:11 | 10111616743030916744050981707060031178659783977955223161156081240261902686783702849535951285219907571114026250955476133072545785833719433389550076722473936 | CO_1011161674303091674405098 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
[
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| [
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| 2025 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
C2HO2 | C2HO2 | A2B2C | [
8,
8,
6,
6,
1
]
| [
"C",
"H",
"O"
]
| [
0.4,
0.2,
0.4
]
| 3 | 5 | [
[
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[
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[
0,
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]
| [
[
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[
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[
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| [
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| [
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| 0 | 3434685794224209483742861858778765488562123379146678259001091871898374904060409559135747882783748194877042597555909852640047857237435109839323644316278543 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.396734 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 12900329760828116317168189975686415161062315679578523331942871961725923349205166557463535344518873887941640945526319298753039235605904556840452795573318021 | PO_1290032976082811631716818 | null | null | null | [
"QM-22_OCHCO_cation_5285"
]
| [
"DS_lcy9bqjhga53_0"
]
| 2025-07-02T20:08:11 | 6299203706819947848132151459529215775749623280985322830732980092314100522938765878904777972611573129546268003761640947274217882145073798493621582679650780 | CO_6299203706819947848132151 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
[
0,
0,
0
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]
| [
0
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| 2025 | [
0.4,
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
C2HO2 | C2HO2 | A2B2C | [
8,
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| [
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| [
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| 0 | 11505620410513560692021755400604082158510908099454455710844833073654234206271121452181192986633850774396604669334400688764835577755835447697149265360820494 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.409987 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 277712040108200329383619360038252094543153030942464067892858165993213322116579408858852894064260027379807731691444662770794396885103533868253954529521717 | PO_2777120401082003293836193 | null | null | null | [
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| 2025-07-02T20:08:11 | 3845563036227137501703504533301333623177125527758445835402028910260890335470731810890826470193268353543056355880362584375670801442077457717733559876116425 | CO_3845563036227137501703504 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
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"Joel M. Bowman",
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]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
C2HO2 | C2HO2 | A2B2C | [
8,
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1
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| [
"C",
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| 0 | 5941304530949725462152847000605501297857147566494205521186659361863361171800841855757759915524042750966799410251173874257746419743747841118280054459149179 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.412569 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 2463817336749680104440139558323077950080393248082394533399069412091438048882574452471407656370694727753657871833438853859277564277694257880198777091674873 | PO_2463817336749680104440139 | null | null | null | [
"QM-22_OCHCO_cation_5335"
]
| [
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| 2025-07-02T20:08:11 | 8481400436792908243321516479699522157452433525926783433297981568470737284642648323599045654363829472480352716989125952019149043026280965867736065725190677 | CO_8481400436792908243321516 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
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]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
C2HO2 | C2HO2 | A2B2C | [
8,
8,
6,
6,
1
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| [
"C",
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| [
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| 0 | 685061283921552035875969279311538568295133828458386982818473859181912236261066091558991324459873116453193881809736353512395603012813113606202494856200701 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.374817 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 13015702895591426396005479291071458683578277829856164603638585179702948238764114395404062107685029070649834675029143220247738813035166381003237142982177117 | PO_1301570289559142639600547 | null | null | null | [
"QM-22_OCHCO_cation_5203"
]
| [
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| 2025-07-02T20:08:11 | 6878645569474428932803990122312585654920558270345912076490862446456208114600220215918968373892248253303198737035681236907955051103648350889661692130933119 | CO_6878645569474428932803990 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
C2HO2 | C2HO2 | A2B2C | [
8,
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6,
6,
1
]
| [
"C",
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| [
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| 0 | 2969760309776010097402812675402796372518772861951888931711883072384105603654126327035457886513405496175120366005322218794939596461427018755152128652294315 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.341584 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 5258272234608054264736688266365943457268810991960563271461758032977063961978606095369526182311287372748308256041423506144458590207175982329360872365877166 | PO_5258272234608054264736688 | null | null | null | [
"QM-22_OCHCO_cation_5090"
]
| [
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]
| 2025-07-02T20:08:11 | 10991873104761034531020262191418003132664643251700567410527378407646885490746772324136354950699762915622657706456221714221417139205378296141241928423594588 | CO_1099187310476103453102026 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
[
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| [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
C2HO2 | C2HO2 | A2B2C | [
8,
8,
6,
6,
1
]
| [
"C",
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| [
0.4,
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| 3 | 5 | [
[
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[
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[
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| [
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| 0 | 12096018092435012646115369738924036535752620595154982810314582981215659406111564479341263679976466959688626296090690612563580391747230310232228005082948688 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.328461 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 7416661453358482415069287802767086098901708247422920521612533319498436274675168782937729323998138228088046745770156261304495243399925877118061568514647316 | PO_7416661453358482415069287 | null | null | null | [
"QM-22_OCHCO_cation_5052"
]
| [
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]
| 2025-07-02T20:08:11 | 7907035317066151163070671812368171395535936703909911578836413866872693663955989347654170671726494561917434256100736667202857881089475686548870679796666112 | CO_7907035317066151163070671 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
[
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| [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
C2HO2 | C2HO2 | A2B2C | [
8,
8,
6,
6,
1
]
| [
"C",
"H",
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]
| [
0.4,
0.2,
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| 3 | 5 | [
[
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[
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| [
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| 0 | 1160882269548660661000396712858723066031245230172676220990509600801551126314877221214636288453610191820139065633581903546356639240755539915023981759039195 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.380053 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 9695328200330560299987954626490426637896440974839474208182902723414693869130734512329398922783402903972472337641270576706555877533157020194263019160059699 | PO_9695328200330560299987954 | null | null | null | [
"QM-22_OCHCO_cation_5224"
]
| [
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]
| 2025-07-02T20:08:11 | 7225121724857120812057329224936195896449966755849077074199998328089989743833429560384136294496765643259393931035337460892332287308987603827883396044090755 | CO_7225121724857120812057329 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
[
0,
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| [
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| 2025 | [
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C2HO2 | C2HO2 | A2B2C | [
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| [
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| 0 | 2109778703336794265665452938206718113861724877215507718476395125018150225638925315359985632576250033891614582414779597083103026816204444572965073648507566 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.4153 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 5126842184659398597859051397302267536187347910121121357783306101697969329598402393092873356556498051232637807279590664126923637870953371973586713975260530 | PO_5126842184659398597859051 | null | null | null | [
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| 2025-07-02T20:08:11 | 11056698673505641386818132113590629856659869730066566755366291992502370830496732624931142039417228046278795010232499925537034419119807791883396140335033581 | CO_1105669867350564138681813 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
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| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
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C2HO2 | C2HO2 | A2B2C | [
8,
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1
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| [
"C",
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| 0 | 1690983974870842671129163252076299441495723860569191531097796609137440403938549639008635198588199431715613286858399126262531152769004475906655409112638532 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.346844 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 9669449999505923589085573405709144383940335608549499939579678919038409486664812592406663224074639238314544448133312050065919139993152569118667425324847865 | PO_9669449999505923589085573 | null | null | null | [
"QM-22_OCHCO_cation_5110"
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| 2025-07-02T20:08:11 | 3965905308883718913139932978667934091445290005723734220336855610166750026187424534640934227598862197829364210137367495720107833207083947418939762937038065 | CO_3965905308883718913139932 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
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]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
C2HO2 | C2HO2 | A2B2C | [
8,
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1
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| [
"C",
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| [
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| 0 | 6845775861489329510363556743255999531464122482457426929470124658974361780391148453637421381677262438325935658371671692842838119361154037626125581955566610 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.381575 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 819332819645784848989019041587743959607061532614996456358779539732597833090362033762433484374219643025346551448470815419372625182186903083095034491766623 | PO_8193328196457848489890190 | null | null | null | [
"QM-22_OCHCO_cation_5230"
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| [
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| 2025-07-02T20:08:11 | 7467826212883669803199479367702211657342858854758134284234671762071355131917726629823832824392726277654974140416698831410620634558231301579384140188324364 | CO_7467826212883669803199479 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
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]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
C2HO2 | C2HO2 | A2B2C | [
8,
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1
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| [
"C",
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| [
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| 0 | 8347104857549056626745980941242334029058692759981547726227589026629165358938822199632310631503870484917824987812175343587053596622876216104317672766418547 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.383474 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 8716841279213771141924158715262373033452126922663396739683842339114365078731977698313609121513755073980762581533237282915671634084699878765810743346937139 | PO_8716841279213771141924158 | null | null | null | [
"QM-22_OCHCO_cation_5238"
]
| [
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| 2025-07-02T20:08:11 | 12838276231102931621107749645631973260607549972029250590765016368581018285310924403911917452828039122493850594292068327040104712699850906599226422399087174 | CO_1283827623110293162110774 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
C2HO2 | C2HO2 | A2B2C | [
8,
8,
6,
6,
1
]
| [
"C",
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| [
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| 3 | 5 | [
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[
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| 0 | 11162302446449976621828012660202792727156912379350011258843650428963303786717548674991862941682747548105080354214309368914206007425742322625135859486487957 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.335294 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 1791483543490895794871753775389749843092340856706942556991966283897137612059837152822264032748934171583287375959291168189569253828386874178629805062073691 | PO_1791483543490895794871753 | null | null | null | [
"QM-22_OCHCO_cation_5067"
]
| [
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]
| 2025-07-02T20:08:11 | 7213633830920990456601526440030888433673334284387767151794248250904221953271787642844509087326670687368649771344631823165971292060405509788241997749871610 | CO_7213633830920990456601526 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
[
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| [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
C2HO2 | C2HO2 | A2B2C | [
8,
8,
6,
6,
1
]
| [
"C",
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| [
0.4,
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| 3 | 5 | [
[
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[
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| 0 | 4078558845513299302640904313889132944882134821660315605404622906871073904346143620318885292296371330605964691593527145454469496356760192387699187102644646 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.336862 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 4983119018365527484876705540063432528699867667886034670793436276142417219858171148690044078833752246457349550450651044684340823309768987169940076338554714 | PO_4983119018365527484876705 | null | null | null | [
"QM-22_OCHCO_cation_5074"
]
| [
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| 2025-07-02T20:08:11 | 5786600519346694727064408037847370911348754627689528702724267454378814503444043746154990435238122368239036162438035304512438948100830088107464470608952882 | CO_5786600519346694727064408 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
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]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
[
0,
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| [
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| 2025 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
C2HO2 | C2HO2 | A2B2C | [
8,
8,
6,
6,
1
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| [
"C",
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| [
0.4,
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| 0 | 6734844280016847047790120475850814163098195908090866527637863652393468338550967287748497253313110565241197241982865026299163702474605394872838446075327185 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.396452 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 1508684653927553223710116888164759979835117510349908646526856970538961278009262742545864474118953751532201648037851509857966363682650758653619607971155459 | PO_1508684653927553223710116 | null | null | null | [
"QM-22_OCHCO_cation_5284"
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| [
"DS_lcy9bqjhga53_0"
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| 2025-07-02T20:08:11 | 2280475230754741842204100000109151745583991803674938014364149970327092363961799153989372668970456618488538394441820718953105164242645110805836574038737003 | CO_2280475230754741842204100 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
C2HO2 | C2HO2 | A2B2C | [
8,
8,
6,
6,
1
]
| [
"C",
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| [
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| 0 | 5981208519551313562877103379952168784867933946705505630016836536171716774392722751242120903615819502900634387429604826231888906885408783488509338997363199 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.40705 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 9959244368762095221781856091352210477424119508134862681098315060053859577660300849778483955953397006653992203190770666506863132452161173169104703959257241 | PO_9959244368762095221781856 | null | null | null | [
"QM-22_OCHCO_cation_5317"
]
| [
"DS_lcy9bqjhga53_0"
]
| 2025-07-02T20:08:11 | 417196835304235109102845225846642366017246717641157178331761857206012277008134946658004196811992889783544198059301978178954508404118095743675842129635956 | CO_4171968353042351091028452 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
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]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
C2HO2 | C2HO2 | A2B2C | [
8,
8,
6,
6,
1
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| [
"C",
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| [
0.4,
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[
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| 0 | 2531348279944654115823764150104764186469039100444887286808596432236053020328780586888133536835711871901016596127628433738224155169566663191832102872584777 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.337153 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 10345217253628918660627968027599575115776618523437814708100454480767854886549298557478682854427897753625756235079487455548365195641335609997833260437759114 | PO_1034521725362891866062796 | null | null | null | [
"QM-22_OCHCO_cation_5075"
]
| [
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]
| 2025-07-02T20:08:11 | 10144095179365236102630147890530109762380211521585411507479125958707191255115804807164240124992885638510088195564197342417184886765314448769305252373325474 | CO_1014409517936523610263014 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
C2HO2 | C2HO2 | A2B2C | [
8,
8,
6,
6,
1
]
| [
"C",
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| [
0.4,
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| 3 | 5 | [
[
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[
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[
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| 0 | 3782414719552410760229058411763734863505451639451747309836845591799402362064577933623328767367915253174678688867775669256986513058365888206405932334485934 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.349996 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 4680818147592529031568441419160667143715698190470941788368612954021777827405221485788304274720864543697259079585279109878011365537798806246467101920462364 | PO_4680818147592529031568441 | null | null | null | [
"QM-22_OCHCO_cation_5118"
]
| [
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]
| 2025-07-02T20:08:11 | 917450764488716663181564709028938662600465803586944734473991792525271048316226354943265387101222943349698498409985413845236573526660018141095282568051190 | CO_9174507644887166631815647 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
[
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| [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
C2HO2 | C2HO2 | A2B2C | [
8,
8,
6,
6,
1
]
| [
"C",
"H",
"O"
]
| [
0.4,
0.2,
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| 3 | 5 | [
[
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[
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[
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| [
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[
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| 0 | 2453785488989884076763888348772402922642096452745508582722040715463155512686521492230903823610563648906737369146299632185994181764371955616027289983026664 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.364365 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 3664221876281053215865155986357063836545316863176331309142394003611898600136457239580832043509135530982307172882273083854503494586848120214950589132785585 | PO_3664221876281053215865155 | null | null | null | [
"QM-22_OCHCO_cation_5164"
]
| [
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]
| 2025-07-02T20:08:11 | 12021025626527987076693469000592308092240813388027796776895901386978163068666702365673021349634682397981270174212621150978876013056749628513128107877062433 | CO_1202102562652798707669346 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
"H",
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]
| 3 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
[
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| [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
C2HO2 | C2HO2 | A2B2C | [
8,
8,
6,
6,
1
]
| [
"C",
"H",
"O"
]
| [
0.4,
0.2,
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| 3 | 5 | [
[
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[
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[
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[
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[
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| 0 | 6892327768637605351646158830974722747055797751975798637070379549367290817498741715004386036274064229718854402172137773348058516715887686666306450236985680 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.365634 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 11024001788840976944931505054712513805178647098117578461192703256120756175423482879075529796186672172757638746376381519620173915106997185245003124307787878 | PO_1102400178884097694493150 | null | null | null | [
"QM-22_OCHCO_cation_5169"
]
| [
"DS_lcy9bqjhga53_0"
]
| 2025-07-02T20:08:11 | 6532637850579874774889825898894071448127246025333815512174045380631344465274474734980568508939622146866901579135652459868919797722508776389061059353343089 | CO_6532637850579874774889825 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
[
0,
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| [
0
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| 2025 | [
0.4,
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
C2HO2 | C2HO2 | A2B2C | [
8,
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| [
"C",
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| 0 | 11049482200345365155350205228245777010286597975791839782017903142638103813418596394898351454681847895157221295681526081339570969769947805375301500424538895 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.386356 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 7867257813386598082208797361572488602828503560670147868807552757309487284730444777331023974660238299078213806416113382227042164243704746053644089269990517 | PO_7867257813386598082208797 | null | null | null | [
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| 2025-07-02T20:08:11 | 13006089847054097025134061943625631601081557178525074940207667784063199716026601593065881989180666607583353981381702081623633239893813507870574850812187864 | CO_1300608984705409702513406 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
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| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
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C2HO2 | C2HO2 | A2B2C | [
8,
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1
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| [
"C",
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| 0 | 8310858743603796298507462403075676085116837592594675246811137673185424085584957818818533368745897188752055670654506490000649033728272556192931063547449575 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.396915 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 7638756661191807178051824023833968404288937982099432561192855661324913976698046250674341220057857664628541662456157295412253689613992961205105370755423289 | PO_7638756661191807178051824 | null | null | null | [
"QM-22_OCHCO_cation_5288"
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| [
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| 2025-07-02T20:08:11 | 9198274570853383397171270887318475365984260590950285584916661240274842930744243647709745386870465834291417346614696730123073383392584979707988118018944921 | CO_9198274570853383397171270 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
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"Joel M. Bowman",
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]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
C2HO2 | C2HO2 | A2B2C | [
8,
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1
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| [
"C",
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| [
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| 0 | 2628192800166380980357613259116062869585372027328454169455204956143165562135758620724875280030902667566356509667083465021372150791726101569727074353262970 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.327451 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 2549028428643882080782017401542007645691964637832513319660380031394475570938865802890139789631327562235347237635282326136681187166533916156506964079528982 | PO_2549028428643882080782017 | null | null | null | [
"QM-22_OCHCO_cation_5048"
]
| [
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| 2025-07-02T20:08:11 | 7497206406211467614642094473090927243442076391384585565349272746058232028174719853609083908012352861669210726859081033179041574015350860661348462568168940 | CO_7497206406211467614642094 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
C2HO2 | C2HO2 | A2B2C | [
8,
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1
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| [
"C",
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| [
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| 0 | 4990352304776506383763712543138247505369671736050694259860569221736689950572671282539740307843084796334806458177685996618478447896177676646379880403340913 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.409637 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 5676536647248343040824394977257564506416181179457129086055814943932480910381534627847631466156334113385388724942762414769362640548047020517827610553503158 | PO_5676536647248343040824394 | null | null | null | [
"QM-22_OCHCO_cation_5328"
]
| [
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| 2025-07-02T20:08:11 | 4940270780664465206537153593398559224615917807151153701708096491875543388301423277235917647880807197033839439124797102416636640485679056157013120242621066 | CO_4940270780664465206537153 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
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]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
C2HO2 | C2HO2 | A2B2C | [
8,
8,
6,
6,
1
]
| [
"C",
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| [
0.4,
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| 3 | 5 | [
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| [
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| 0 | 1593931521211543150772204152152120147771561314310886304937992823500866852910803135813719948516955448898348084207526371953601033730746889036639517779969214 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.318568 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 3265200303544528416209529346763461598658787430753915548618222242799442298867966262118306596944728451197934789256550108085512196363066426088907229800090588 | PO_3265200303544528416209529 | null | null | null | [
"QM-22_OCHCO_cation_5030"
]
| [
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| 2025-07-02T20:08:11 | 5121355014834371104214728010234348601249473040207249897463372565195273629805371270722456857875291704400074100769541060354016281602783360110157201100193148 | CO_5121355014834371104214728 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
[
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| [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
C2HO2 | C2HO2 | A2B2C | [
8,
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6,
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1
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| [
"C",
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| [
0.4,
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| 3 | 5 | [
[
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[
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| [
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| 0 | 3512769244740624063836886868490813737802418587427262910277850242986415534689886781501892739324744932824652968117167930171103439782886702445615456935087875 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.36201 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 9293723206021868671097907435843217188017259597718776997668178823762544706712514069294458378967854818714345778647287778391902997657927796114538395800097116 | PO_9293723206021868671097907 | null | null | null | [
"QM-22_OCHCO_cation_5154"
]
| [
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]
| 2025-07-02T20:08:11 | 3517220778974308612139629642433533348352511671772688161015966088874568692103368570900393488263760245501736408907392901960635933845617743709512256600725834 | CO_3517220778974308612139629 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
[
0,
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| [
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| 2025 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
C2HO2 | C2HO2 | A2B2C | [
8,
8,
6,
6,
1
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| [
"C",
"H",
"O"
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| [
0.4,
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| 0 | 6380543872171735880963426772716387090059703876389501803934083070864044647050547443442139039766373617976656305798553190059768013769401861523309068378296502 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.377759 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 1625345174845067412381903769338568561793163377016230337114776440831230918400947159880250530879028527149252229122001265040217547864596555310861749630920593 | PO_1625345174845067412381903 | null | null | null | [
"QM-22_OCHCO_cation_5216"
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| [
"DS_lcy9bqjhga53_0"
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| 2025-07-02T20:08:11 | 1063634081974114909544446269444467877078398349789630530244783648545366577886911680036635577878569469057137469419754544824285308938673485286616579772660420 | CO_1063634081974114909544446 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
C2HO2 | C2HO2 | A2B2C | [
8,
8,
6,
6,
1
]
| [
"C",
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| [
0.4,
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| 0 | 5514527255135655734281909489401379584401533101558882622119030658130089530753077188441291641701490719047530642266891282408752982172626614418917289860001211 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.324163 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 7544853476267698457211388991437053157830093625063884116981018114423449306000751932944255883765458956728458374348238641890276895139613613911714501144431429 | PO_7544853476267698457211388 | null | null | null | [
"QM-22_OCHCO_cation_5039"
]
| [
"DS_lcy9bqjhga53_0"
]
| 2025-07-02T20:08:11 | 2982027161846363189396409934956938608312131302820343809697862213120227445247448450147428545474224070602845924063333221105353842137359390518695745188687919 | CO_2982027161846363189396409 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
[
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| [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
C2HO2 | C2HO2 | A2B2C | [
8,
8,
6,
6,
1
]
| [
"C",
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| [
0.4,
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| 3 | 5 | [
[
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[
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[
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[
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| 0 | 5257084518241106450360142982197830043111796833989670693499691225634413039110143002933249860969138652642735586876583601820068271789799728548128512628391920 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.35751 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 3239429067730042391128723920631344925278625584907085774095911250654341296144286041555085472436801726607269748532756978586916133858971071741156956664027379 | PO_3239429067730042391128723 | null | null | null | [
"QM-22_OCHCO_cation_5137"
]
| [
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]
| 2025-07-02T20:08:11 | 8719051551051739030439823285425230132785363641925990886950033838903201176444570080579014381156704747377647040291326938633169375856668699219338519797982351 | CO_8719051551051739030439823 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
"H",
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| 3 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
[
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| [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
C2HO2 | C2HO2 | A2B2C | [
8,
8,
6,
6,
1
]
| [
"C",
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| [
0.4,
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| 3 | 5 | [
[
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[
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[
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| [
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| 0 | 1765631908767336480467028485082510527344324085915118576494611091308308973588688629402703196285776209065866426218517557818194124412302166613038546758100255 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.373921 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 12072061753829126087965971751137284086510039225016292083498345664259341428768487648835750060734833121636957623683196338424802561729373785914139549628654404 | PO_1207206175382912608796597 | null | null | null | [
"QM-22_OCHCO_cation_5200"
]
| [
"DS_lcy9bqjhga53_0"
]
| 2025-07-02T20:08:11 | 6317916471873480394116851712707087171031240587275540042830871462122417963102887354232184247269597154367118024915386041041540702752376216953699150711356606 | CO_6317916471873480394116851 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
[
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| [
0
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| 2025 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
C2HO2 | C2HO2 | A2B2C | [
8,
8,
6,
6,
1
]
| [
"C",
"H",
"O"
]
| [
0.4,
0.2,
0.4
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| 3 | 5 | [
[
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[
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[
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| [
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| [
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| 0 | 7983384304147847301530117045831511382545912615323200093254821605866011434108347568838147790137923564502592955802025655824210764351723093605320719080843343 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.359871 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 1239108548189069547859465476427406738640585628699188212794661017735600815685825526005549140527185385942586791801443879446095507136309240351750009314290768 | PO_1239108548189069547859465 | null | null | null | [
"QM-22_OCHCO_cation_5141"
]
| [
"DS_lcy9bqjhga53_0"
]
| 2025-07-02T20:08:11 | 6259054505123332666866998961545822095226785271458818193424385903672964402247946398731711973040737710468014261007524914130343230545230892943786020070889779 | CO_6259054505123332666866998 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
[
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| [
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| 2025 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
C2HO2 | C2HO2 | A2B2C | [
8,
8,
6,
6,
1
]
| [
"C",
"H",
"O"
]
| [
0.4,
0.2,
0.4
]
| 3 | 5 | [
[
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[
0,
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[
0,
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]
| [
[
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[
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[
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| [
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| [
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| 0 | 2583428168711104730978502342076319627769739805708146599288195270398524694808795889147697998102390233881700052297435259917589767007738867857219670637959186 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.369174 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 4667093129664582151932228136187869493496422324290196820419364708545299397360928329446962655116135975766758689313930452439493593132153631120574122550327292 | PO_4667093129664582151932228 | null | null | null | [
"QM-22_OCHCO_cation_5178"
]
| [
"DS_lcy9bqjhga53_0"
]
| 2025-07-02T20:08:11 | 9791120242449021804801484171104158783684574403063706475384638240458742422163782980983848448455898530578624160595858647618835194534639246230726975258557038 | CO_9791120242449021804801484 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
[
0,
0,
0
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| [
0
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| 2025 | [
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0.4
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
C2HO2 | C2HO2 | A2B2C | [
8,
8,
6,
6,
1
]
| [
"C",
"H",
"O"
]
| [
0.4,
0.2,
0.4
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| 3 | 5 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
2.74430961,
0.09501831,
0
],
[
-2.74279386,
-0.10974142,
0
],
[
1.60872419,
-0.22240685,
0
],
[
-1.56381634,
0.22252537,
0
],
[
-0.56263777,
0.21744688,
0
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 2434975031553438027602131554259704961564998635219611897927622606137343296436565026557636197278602443220998238560868931675582596227103616507153439292562498 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 1.34507 | null | null | null | {"basis-set": "F12/aVTZ", "property_keys": {"energy": "no key in file"}, "hash": "6424708468153999449811092288007023083293350320755956344681706088692410902846857684688499483054237562966391432863471961770335537158130119110441052502656249", "id": "MD_6424708468153999449811092"} | MD_6424708468153999449811092 | 2025-07-02T20:08:13 | 8601407628293797752602036662870328071152851598012169020904792966347440280827596976096346177970737950915437289091514573549586519387687327837929201155157350 | PO_8601407628293797752602036 | null | null | null | [
"QM-22_OCHCO_cation_5104"
]
| [
"DS_lcy9bqjhga53_0"
]
| 2025-07-02T20:08:11 | 1618942661124950624426541870737472165400406756784437855853223092606265614330050721059902359508997389092791838637448591273042949436707742499435650646033323 | CO_1618942661124950624426541 | QM-22_OCHCO_cation | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 | [
[
0,
0,
0
]
]
| [
0
]
| 2025 | [
0.4,
0.2,
0.4
]
| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1063/1.4929345']} | null | 6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089 | DS_lcy9bqjhga53_0 | QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0 |
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Cite this dataset
Qu, C., Yu, Q., Jr, B. L. V. H., Bowman, J. M., and Vargas-Hernández, R. A. QM-22 OCHCO cation. ColabFit, 2025. https://doi.org/None
View on the ColabFit Exchange
https://materials.colabfit.org/id/DS_lcy9bqjhga53_0
Dataset Name
QM-22 OCHCO cation
Description
The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Chen Qu, Qi Yu, Brian L. Van Hoozen Jr, Joel M. Bowman, Rodrigo A. Vargas-Hernández
Publication
https://doi.org/10.1021/acs.jctc.8b00298
Original data link
https://github.com/jmbowma/QM-22
License
Apache-2.0
Number of unique molecular configurations
7800
Number of atoms
39000
Elements included
C, H, O
Properties included
energy
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