Datasets:
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 |
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| 0 | 1903587530836829823747754439441479206329577664019766720934244198201270603629622853529744108268269964281907429785644949249444550138996844160081569505856612 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.333325 | null | null | null | {"basis-set": "aug-cc-pVTZ", "correction_energy_ccsd": "e_corr_ccsd", "correction_energy_t": "e_corr_t", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "reference_energy": "e_ref", "hash": "7360965301321305978252885911998224049258070210121720461643626838885017463947634624490880260735358964409789321521352745964712889963929398786579510571588387", "id": "MD_7360965301321305978252885"} | MD_7360965301321305978252885 | 2025-07-01T20:54:10 | 10929935184118486216340174677754137503975158279370111831569404978248093796515212709560580273098847004799898331565516940237661603977659193802906594484525898 | PO_1092993518411848621634017 | null | null | null | [
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| 2025-07-01T20:54:06 | 2743106022747646762435157943582953076649480159148953719313269342246875176865425774257420442457827476524859713875318847522987767326289093097852284327196030 | CO_2743106022747646762435157 | QM-22_Malonaldehyde | [
"Yimin Wang",
"Bastiaan J. Braams",
"Joel M. Bowman",
"Stuart Carter",
"David P. Tew"
]
| The Malonaldehyde 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 | 11,145 | 11,145 | 100,305 | 0 | 0 | 0 | 0 | 0 | 11,145 | 4.218227 | 179.201564 | 0 | 2025-07-01T16:54:56 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/1.2937732', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 11079613540985671637602142497531548096325028994681688815531557249570339434525402476392036029814816035531475894415069328783114120302616892510784374407171058 | DS_5yp2nd8n5nau_0 | QM-22_Malonaldehyde__Wang-Braams-Bowman-Carter-Tew__DS_5yp2nd8n5nau_0 |
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| 0 | 1151809078828603008301636507037760586034439144288199851207793034458907909284019473446074413301518365706470175125579088363559859313781738180445005487714922 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.262477 | null | null | null | {"basis-set": "aug-cc-pVTZ", "correction_energy_ccsd": "e_corr_ccsd", "correction_energy_t": "e_corr_t", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "reference_energy": "e_ref", "hash": "7360965301321305978252885911998224049258070210121720461643626838885017463947634624490880260735358964409789321521352745964712889963929398786579510571588387", "id": "MD_7360965301321305978252885"} | MD_7360965301321305978252885 | 2025-07-01T20:54:10 | 12350271167865075427271005039114652635042244463276582076171213710373842431476134665094260163122468748518338020530496558451164943262016067927582718198122373 | PO_1235027116786507542727100 | null | null | null | [
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| 2025-07-01T20:54:06 | 13264207750796512148251661934188906592881640710641597327296095808663289021221573272820421822725490893064974793135664103191034130388386528846770450869298975 | CO_1326420775079651214825166 | QM-22_Malonaldehyde | [
"Yimin Wang",
"Bastiaan J. Braams",
"Joel M. Bowman",
"Stuart Carter",
"David P. Tew"
]
| The Malonaldehyde 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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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/1.2937732', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 11079613540985671637602142497531548096325028994681688815531557249570339434525402476392036029814816035531475894415069328783114120302616892510784374407171058 | DS_5yp2nd8n5nau_0 | QM-22_Malonaldehyde__Wang-Braams-Bowman-Carter-Tew__DS_5yp2nd8n5nau_0 |
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| 0 | 4850466821053046530297533223390332429762812822310303900637157313771626249376249321740984868901708492116702775688292874979366222646202723661596951762516211 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.482326 | null | null | null | {"basis-set": "aug-cc-pVTZ", "correction_energy_ccsd": "e_corr_ccsd", "correction_energy_t": "e_corr_t", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "reference_energy": "e_ref", "hash": "7360965301321305978252885911998224049258070210121720461643626838885017463947634624490880260735358964409789321521352745964712889963929398786579510571588387", "id": "MD_7360965301321305978252885"} | MD_7360965301321305978252885 | 2025-07-01T20:54:10 | 6320142782120449121169922140791938596779502412820922874364835228176080022878880635417258091498137169669450811185301480353135192845731919152703109204100483 | PO_6320142782120449121169922 | null | null | null | [
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| 2025-07-01T20:54:06 | 9314188819878628948763190657922642208597070658240405379089186157839874800316908500046914354262288995122268980001878879957361564443502127735473489456278716 | CO_9314188819878628948763190 | QM-22_Malonaldehyde | [
"Yimin Wang",
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"Stuart Carter",
"David P. Tew"
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| The Malonaldehyde 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 | 11,145 | 11,145 | 100,305 | 0 | 0 | 0 | 0 | 0 | 11,145 | 4.218227 | 179.201564 | 0 | 2025-07-01T16:54:56 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/1.2937732', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 11079613540985671637602142497531548096325028994681688815531557249570339434525402476392036029814816035531475894415069328783114120302616892510784374407171058 | DS_5yp2nd8n5nau_0 | QM-22_Malonaldehyde__Wang-Braams-Bowman-Carter-Tew__DS_5yp2nd8n5nau_0 |
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| 0 | 4187055257681605817986308781763092781222840296201530613726664830851747436077848537344347317873938795930036527869499407429142197646125543506295661743193468 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.201783 | null | null | null | {"basis-set": "aug-cc-pVTZ", "correction_energy_ccsd": "e_corr_ccsd", "correction_energy_t": "e_corr_t", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "reference_energy": "e_ref", "hash": "7360965301321305978252885911998224049258070210121720461643626838885017463947634624490880260735358964409789321521352745964712889963929398786579510571588387", "id": "MD_7360965301321305978252885"} | MD_7360965301321305978252885 | 2025-07-01T20:54:10 | 634153588694990904491575717180553455252189788948188330585572996905526833153962162428781409640017303403171761586212455136487504559305648368783875153593509 | PO_6341535886949909044915757 | null | null | null | [
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| [
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| 2025-07-01T20:54:06 | 8776442971782713550149174169317688400960478604796646190632644434628766410548154736806323701277110682581480967886659683837092664008177268064469977365472950 | CO_8776442971782713550149174 | QM-22_Malonaldehyde | [
"Yimin Wang",
"Bastiaan J. Braams",
"Joel M. Bowman",
"Stuart Carter",
"David P. Tew"
]
| The Malonaldehyde 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 | 11,145 | 11,145 | 100,305 | 0 | 0 | 0 | 0 | 0 | 11,145 | 4.218227 | 179.201564 | 0 | 2025-07-01T16:54:56 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/1.2937732', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 11079613540985671637602142497531548096325028994681688815531557249570339434525402476392036029814816035531475894415069328783114120302616892510784374407171058 | DS_5yp2nd8n5nau_0 | QM-22_Malonaldehyde__Wang-Braams-Bowman-Carter-Tew__DS_5yp2nd8n5nau_0 |
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| 0 | 1196809612641822435444996001425808109389866557943987997635989333980705985204325583123810226555165086833346121342256824136402963544736483237463701569167151 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.423433 | null | null | null | {"basis-set": "aug-cc-pVTZ", "correction_energy_ccsd": "e_corr_ccsd", "correction_energy_t": "e_corr_t", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "reference_energy": "e_ref", "hash": "7360965301321305978252885911998224049258070210121720461643626838885017463947634624490880260735358964409789321521352745964712889963929398786579510571588387", "id": "MD_7360965301321305978252885"} | MD_7360965301321305978252885 | 2025-07-01T20:54:10 | 1207158805986589626443817760099414977401258747448312519464184527252246094210536258433885163355140626784645864084626200083590863536398022631941175001402899 | PO_1207158805986589626443817 | null | null | null | [
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| 2025-07-01T20:54:06 | 5019263485971600767415220599575666199263049813709230116827430839111871924706846797190914693738704723844454680507627988840656660744953709635110120901466407 | CO_5019263485971600767415220 | QM-22_Malonaldehyde | [
"Yimin Wang",
"Bastiaan J. Braams",
"Joel M. Bowman",
"Stuart Carter",
"David P. Tew"
]
| The Malonaldehyde 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 | 11,145 | 11,145 | 100,305 | 0 | 0 | 0 | 0 | 0 | 11,145 | 4.218227 | 179.201564 | 0 | 2025-07-01T16:54:56 | [
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| 2025-07-01T20:54:06 | 5086659266711519836620951009896886262198373042319852854683124914771573734890120929109479127849697091800532986568687545354011064889908586439381416236568261 | CO_5086659266711519836620951 | QM-22_Malonaldehyde | [
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| The Malonaldehyde 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 | 11,145 | 11,145 | 100,305 | 0 | 0 | 0 | 0 | 0 | 11,145 | 4.218227 | 179.201564 | 0 | 2025-07-01T16:54:56 | [
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| 0 | 9797946395441582222515068991555002758948177615671936455117016192941088196950305690504452842065494843892353956404281108257109712718523069443052840684148763 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.489278 | null | null | null | {"basis-set": "aug-cc-pVTZ", "correction_energy_ccsd": "e_corr_ccsd", "correction_energy_t": "e_corr_t", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "reference_energy": "e_ref", "hash": "7360965301321305978252885911998224049258070210121720461643626838885017463947634624490880260735358964409789321521352745964712889963929398786579510571588387", "id": "MD_7360965301321305978252885"} | MD_7360965301321305978252885 | 2025-07-01T20:54:10 | 5346092829265332017719420066088119708963570137763690702347151637761110603983392326213689221448058394134306139927120229421654476146731213249627548863923032 | PO_5346092829265332017719420 | null | null | null | [
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| 2025-07-01T20:54:06 | 6585663342443921643192838681732822301769873358999309533054100724423095716769599313406235776706733392548618195196591628216325526623853365674937764555396776 | CO_6585663342443921643192838 | QM-22_Malonaldehyde | [
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| The Malonaldehyde 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 | 11,145 | 11,145 | 100,305 | 0 | 0 | 0 | 0 | 0 | 11,145 | 4.218227 | 179.201564 | 0 | 2025-07-01T16:54:56 | [
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| 0 | 9911936680118916747897711596603453531393481109748013833493546585461222514159702047689051025814623080607107618922790240963468495897339480519825434344128610 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.465656 | null | null | null | {"basis-set": "aug-cc-pVTZ", "correction_energy_ccsd": "e_corr_ccsd", "correction_energy_t": "e_corr_t", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "reference_energy": "e_ref", "hash": "7360965301321305978252885911998224049258070210121720461643626838885017463947634624490880260735358964409789321521352745964712889963929398786579510571588387", "id": "MD_7360965301321305978252885"} | MD_7360965301321305978252885 | 2025-07-01T20:54:10 | 11541562340546427419081181666563986034179421339877151503197938927670209481226558395450775991998643985797022545070924413502762300473132571480777059542238382 | PO_1154156234054642741908118 | null | null | null | [
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| 2025-07-01T20:54:06 | 13332231894233733834997557369145950438516360447268601715508041754435575080099706076111522805656821533320618055905776283938418586338485585632385052576167179 | CO_1333223189423373383499755 | QM-22_Malonaldehyde | [
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| The Malonaldehyde 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 | 11,145 | 11,145 | 100,305 | 0 | 0 | 0 | 0 | 0 | 11,145 | 4.218227 | 179.201564 | 0 | 2025-07-01T16:54:56 | [
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| 0 | 2176174521114169991135561551741300868707581294530613310954426244055159940170206954741392278777007904962496543421254945778961642142757011079469308524440199 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.495038 | null | null | null | {"basis-set": "aug-cc-pVTZ", "correction_energy_ccsd": "e_corr_ccsd", "correction_energy_t": "e_corr_t", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "reference_energy": "e_ref", "hash": "7360965301321305978252885911998224049258070210121720461643626838885017463947634624490880260735358964409789321521352745964712889963929398786579510571588387", "id": "MD_7360965301321305978252885"} | MD_7360965301321305978252885 | 2025-07-01T20:54:10 | 1329592867188761933941764474171369758519955136366359516891371710286357886263609261720102803452966960830120011677140545346428069455688553878234313703223136 | PO_1329592867188761933941764 | null | null | null | [
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| 2025-07-01T20:54:06 | 11578820957769006710924846847033872367847417202597110154223981151256215133561738626985176343126830611981253539978789201751357994750825215454007220203328746 | CO_1157882095776900671092484 | QM-22_Malonaldehyde | [
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| The Malonaldehyde 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 | 11,145 | 11,145 | 100,305 | 0 | 0 | 0 | 0 | 0 | 11,145 | 4.218227 | 179.201564 | 0 | 2025-07-01T16:54:56 | [
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| 0 | 158049557325334284509662273234984428534743844517590846362333101340724990890064962605552770332865336593167294317855865912188469791564438390284853927548827 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.599187 | null | null | null | {"basis-set": "aug-cc-pVTZ", "correction_energy_ccsd": "e_corr_ccsd", "correction_energy_t": "e_corr_t", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "reference_energy": "e_ref", "hash": "7360965301321305978252885911998224049258070210121720461643626838885017463947634624490880260735358964409789321521352745964712889963929398786579510571588387", "id": "MD_7360965301321305978252885"} | MD_7360965301321305978252885 | 2025-07-01T20:54:10 | 1580661849138306407202424451913485837324342400125693121517625908005645934670912239447307920785358252613295907997177658227264078371656096367324133535331812 | PO_1580661849138306407202424 | null | null | null | [
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| 2025-07-01T20:54:06 | 4938605873385551654519672136356207514059095832622685152299305709494198441411219861575752136309353292202655383031251690216364631039809649815408482667458877 | CO_4938605873385551654519672 | QM-22_Malonaldehyde | [
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| The Malonaldehyde 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 | 11,145 | 11,145 | 100,305 | 0 | 0 | 0 | 0 | 0 | 11,145 | 4.218227 | 179.201564 | 0 | 2025-07-01T16:54:56 | [
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| 2025-07-01T20:54:06 | 11097886269339938384603239372428629493689211651893035328455590597362803356376660290046428067927094906610625021862430199094662133408601536001570257411036017 | CO_1109788626933993838460323 | QM-22_Malonaldehyde | [
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| The Malonaldehyde 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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| 2025-07-01T20:54:06 | 8026997590677516784904795077549057305235871332776182483378607431488808418669014009306430187702617998354507255362181653539194727413629038076197114656922122 | CO_8026997590677516784904795 | QM-22_Malonaldehyde | [
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| The Malonaldehyde 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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| 2025-07-01T20:54:06 | 6193832865797932863013664533109008926014496754560942187984200849476698042584491379394313562994088825684281989626686746316954905591601455927294953289521203 | CO_6193832865797932863013664 | QM-22_Malonaldehyde | [
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| The Malonaldehyde 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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| 2025-07-01T20:54:06 | 8714728651687995201412545593244520858864427221439469209877789339715508925987530399432004062193093551278502193598061903224170659829923069946833122726752822 | CO_8714728651687995201412545 | QM-22_Malonaldehyde | [
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| The Malonaldehyde 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 | 11,145 | 11,145 | 100,305 | 0 | 0 | 0 | 0 | 0 | 11,145 | 4.218227 | 179.201564 | 0 | 2025-07-01T16:54:56 | [
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| 2025-07-01T20:54:06 | 10749714186652791054299821207488272474617223355783113127292057160505558796318414140731181140328836978125701745892493932510447549786893688580346189585927002 | CO_1074971418665279105429982 | QM-22_Malonaldehyde | [
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| The Malonaldehyde 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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| 2025-07-01T20:54:06 | 3732020136820028679697260410499181797499056808135644601918028682310239399521506915705708260481724786739096763342076833484320260212143675602755508846889974 | CO_3732020136820028679697260 | QM-22_Malonaldehyde | [
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| The Malonaldehyde 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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| 2025-07-01T20:54:06 | 10262843759738859789410513500458521937203550979831099811949370596080291665321240412159597302049862321418348506744567787574554651124140300163846868109186402 | CO_1026284375973885978941051 | QM-22_Malonaldehyde | [
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| The Malonaldehyde 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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| 2025-07-01T20:54:06 | 11113789989309410862704542048419134555078197673505934962771464681547513118142795797435926079192207158769866818412948971892609418646109623254609715208348811 | CO_1111378998930941086270454 | QM-22_Malonaldehyde | [
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| The Malonaldehyde 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 | 11,145 | 11,145 | 100,305 | 0 | 0 | 0 | 0 | 0 | 11,145 | 4.218227 | 179.201564 | 0 | 2025-07-01T16:54:56 | [
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| 0 | 6679595774065589939923464305807392313283790605505603242686551309618294767420619297893669503430191219190292328567043067812442135201451270947233748009667990 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.422613 | null | null | null | {"basis-set": "aug-cc-pVTZ", "correction_energy_ccsd": "e_corr_ccsd", "correction_energy_t": "e_corr_t", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "reference_energy": "e_ref", "hash": "7360965301321305978252885911998224049258070210121720461643626838885017463947634624490880260735358964409789321521352745964712889963929398786579510571588387", "id": "MD_7360965301321305978252885"} | MD_7360965301321305978252885 | 2025-07-01T20:54:10 | 2893171716693019332651794615516868372565507006219836655367823750736082807772192674424953782478569508557106413595611034772739965504325002657429362030011872 | PO_2893171716693019332651794 | null | null | null | [
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| 2025-07-01T20:54:06 | 7074687303773667488358382022570829538453464412305008440692906533684387866123634012305532024471306831544994081404585591375951747949158444053596752677620376 | CO_7074687303773667488358382 | QM-22_Malonaldehyde | [
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| The Malonaldehyde 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 | 11,145 | 11,145 | 100,305 | 0 | 0 | 0 | 0 | 0 | 11,145 | 4.218227 | 179.201564 | 0 | 2025-07-01T16:54:56 | [
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| 2025-07-01T20:54:06 | 1546237313871865958029191623924377858669097842112683105516060545950955040008510460921827382900157174564201950983879005300166671303615552178506734578719268 | CO_1546237313871865958029191 | QM-22_Malonaldehyde | [
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| The Malonaldehyde 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 | 11,145 | 11,145 | 100,305 | 0 | 0 | 0 | 0 | 0 | 11,145 | 4.218227 | 179.201564 | 0 | 2025-07-01T16:54:56 | [
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| 2025-07-01T20:54:06 | 11948564514110063684471389224990062773132293065501793468244804855313636801789727300499016509163575300834384840176508962669490503521558027716596392224991046 | CO_1194856451411006368447138 | QM-22_Malonaldehyde | [
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| The Malonaldehyde 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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| 2025-07-01T20:54:06 | 5582116030466013657970672438091975396359797893213447295903656044254187716289586500772418122363583847992073110075114475528035930065917910708863150852030105 | CO_5582116030466013657970672 | QM-22_Malonaldehyde | [
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| The Malonaldehyde 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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| 0 | 10039544842512567527379637691352163029889107507368908971524327695457008162684779126423068078395420718585950231455917975155168571954401483063035545509017840 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.46331 | null | null | null | {"basis-set": "aug-cc-pVTZ", "correction_energy_ccsd": "e_corr_ccsd", "correction_energy_t": "e_corr_t", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "reference_energy": "e_ref", "hash": "7360965301321305978252885911998224049258070210121720461643626838885017463947634624490880260735358964409789321521352745964712889963929398786579510571588387", "id": "MD_7360965301321305978252885"} | MD_7360965301321305978252885 | 2025-07-01T20:54:10 | 12744691733365425810428352447988960165708569821385528083798480735603008482045246137524815315054475776818785511930836727119718278274124853491961291086628878 | PO_1274469173336542581042835 | null | null | null | [
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| 2025-07-01T20:54:06 | 7382620985221564109451436446077748243393510811382254466188702436954274405704557749724155475341215547797574641619654123607465456445149139717020989355934412 | CO_7382620985221564109451436 | QM-22_Malonaldehyde | [
"Yimin Wang",
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| The Malonaldehyde 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 | 11,145 | 11,145 | 100,305 | 0 | 0 | 0 | 0 | 0 | 11,145 | 4.218227 | 179.201564 | 0 | 2025-07-01T16:54:56 | [
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| 0 | 5460168303077308718921440668024711198372249882534034020311649595730528921785163025369271458819339457087048622679694278902726403977181208538723421534316640 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.459056 | null | null | null | {"basis-set": "aug-cc-pVTZ", "correction_energy_ccsd": "e_corr_ccsd", "correction_energy_t": "e_corr_t", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "reference_energy": "e_ref", "hash": "7360965301321305978252885911998224049258070210121720461643626838885017463947634624490880260735358964409789321521352745964712889963929398786579510571588387", "id": "MD_7360965301321305978252885"} | MD_7360965301321305978252885 | 2025-07-01T20:54:10 | 4354586327789406273525168072358523644670044920852107316697261645195519958931708829969107618188505881676711573827926173518605516611839886072938023918384501 | PO_4354586327789406273525168 | null | null | null | [
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| 2025-07-01T20:54:06 | 11815430331273229348057898475305422759451113076246873834567115399961270921235676175915055604651210205776326134745959134704672245102661565832503216155709795 | CO_1181543033127322934805789 | QM-22_Malonaldehyde | [
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| The Malonaldehyde 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 | 11,145 | 11,145 | 100,305 | 0 | 0 | 0 | 0 | 0 | 11,145 | 4.218227 | 179.201564 | 0 | 2025-07-01T16:54:56 | [
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| 0 | 3915370778742705625446345878746798546677247326007405290175737852661695108145860857776641909771947453176080088160448253108663813391006391269699624349893194 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.607886 | null | null | null | {"basis-set": "aug-cc-pVTZ", "correction_energy_ccsd": "e_corr_ccsd", "correction_energy_t": "e_corr_t", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "reference_energy": "e_ref", "hash": "7360965301321305978252885911998224049258070210121720461643626838885017463947634624490880260735358964409789321521352745964712889963929398786579510571588387", "id": "MD_7360965301321305978252885"} | MD_7360965301321305978252885 | 2025-07-01T20:54:10 | 4135518557783144297823293487090315791466028084321962758572100834631218263322449861229775588715878936405667922788280244099821087856146532783869049466601863 | PO_4135518557783144297823293 | null | null | null | [
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| 2025-07-01T20:54:06 | 1541717275963266882146991188739732449256005018743941331730819527817246933453243302749829151258942471305580955791381738832993050857354883983539472435720597 | CO_1541717275963266882146991 | QM-22_Malonaldehyde | [
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| The Malonaldehyde 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 | 11,145 | 11,145 | 100,305 | 0 | 0 | 0 | 0 | 0 | 11,145 | 4.218227 | 179.201564 | 0 | 2025-07-01T16:54:56 | [
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| 0 | 11210737675540698538689583551842413303458381017935228239049458856599629200779678350273224026963778544730269260581989621152546532149214520307570170118031646 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.45374 | null | null | null | {"basis-set": "aug-cc-pVTZ", "correction_energy_ccsd": "e_corr_ccsd", "correction_energy_t": "e_corr_t", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "reference_energy": "e_ref", "hash": "7360965301321305978252885911998224049258070210121720461643626838885017463947634624490880260735358964409789321521352745964712889963929398786579510571588387", "id": "MD_7360965301321305978252885"} | MD_7360965301321305978252885 | 2025-07-01T20:54:10 | 1639788777300367599701575055084154302412193492395782061535610953146410128893003480903886047007340884797845659015178278152235678994879921695872696827769008 | PO_1639788777300367599701575 | null | null | null | [
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| 2025-07-01T20:54:06 | 3606822242445990068312896822739834926368307455343088217144572994179166757603708074718845865022914991075195150560609763591285520341895178572157638924787539 | CO_3606822242445990068312896 | QM-22_Malonaldehyde | [
"Yimin Wang",
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"David P. Tew"
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| The Malonaldehyde 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 | 11,145 | 11,145 | 100,305 | 0 | 0 | 0 | 0 | 0 | 11,145 | 4.218227 | 179.201564 | 0 | 2025-07-01T16:54:56 | [
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| The Malonaldehyde 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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| 2025-07-01T20:54:06 | 8936389335156691791411036164159586474689613463991287375197258982994513942074797860588044053802642576465147165575196503663541707817409914777317212467323659 | CO_8936389335156691791411036 | QM-22_Malonaldehyde | [
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| The Malonaldehyde 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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| 2025-07-01T20:54:06 | 9699696420100963171805875443381299560216483604040011184162157074783842774635459587179765648216541412622446285185814984912752098019356472143696846597619160 | CO_9699696420100963171805875 | QM-22_Malonaldehyde | [
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| The Malonaldehyde 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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| 2025-07-01T20:54:06 | 4808718580876448684414619837510465064285741004869377948933152056217017313685804566569047168845283604285426440562846020719660426457153278517081242818480379 | CO_4808718580876448684414619 | QM-22_Malonaldehyde | [
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| The Malonaldehyde 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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| 2025-07-01T20:54:06 | 4949250450767507913089082603136576250195527375382536912852434596015010032540185754965566562321863817910667430873700982164808598808263351144714279989170537 | CO_4949250450767507913089082 | QM-22_Malonaldehyde | [
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| The Malonaldehyde 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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| 2025-07-01T20:54:06 | 13382639284747340341920048406702358060145204021076456543130764541335070842969840475282152944003246267952472047030721957072693513854561615865782266182857263 | CO_1338263928474734034192004 | QM-22_Malonaldehyde | [
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| The Malonaldehyde 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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| 2025-07-01T20:54:06 | 5918806989492623658113454331426677637166129853832002524432516634576298329433644094849077099675283811059495183783984541689141165838621329634866473514524061 | CO_5918806989492623658113454 | QM-22_Malonaldehyde | [
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| The Malonaldehyde 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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| 2025-07-01T20:54:06 | 10632067275125607658405736030889852248312062138016939152850486946522842542668834228389625525906737935236531983628219850613735195087630805940614262745086885 | CO_1063206727512560765840573 | QM-22_Malonaldehyde | [
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| The Malonaldehyde 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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| 2025-07-01T20:54:06 | 11278545834141657275810532233681140622660658154717496439368048079849388982320856592461939368149222693656916568929004306439594588998919336591840742883495110 | CO_1127854583414165727581053 | QM-22_Malonaldehyde | [
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| The Malonaldehyde 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 | 11,145 | 11,145 | 100,305 | 0 | 0 | 0 | 0 | 0 | 11,145 | 4.218227 | 179.201564 | 0 | 2025-07-01T16:54:56 | [
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| 2025-07-01T20:54:06 | 277860889940801920475354563628239976674142971017735340646989007436378688673476037266150786936001686176950828673731508982947667021517250191671997171339483 | CO_2778608899408019204753545 | QM-22_Malonaldehyde | [
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| The Malonaldehyde 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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| 2025-07-01T20:54:06 | 13184732139097642696396886805715051922454263667698344383663394910217601832862343695562704561841353543170139436533957250704355403603170020794898221826790416 | CO_1318473213909764269639688 | QM-22_Malonaldehyde | [
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| The Malonaldehyde 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 | 11,145 | 11,145 | 100,305 | 0 | 0 | 0 | 0 | 0 | 11,145 | 4.218227 | 179.201564 | 0 | 2025-07-01T16:54:56 | [
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| 0 | 5013586484825584198662943582982559051883989070072771437753426976012558286361672330176215164713040064385046883662159538496938647170188822814671639080279014 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.170206 | null | null | null | {"basis-set": "aug-cc-pVTZ", "correction_energy_ccsd": "e_corr_ccsd", "correction_energy_t": "e_corr_t", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "reference_energy": "e_ref", "hash": "7360965301321305978252885911998224049258070210121720461643626838885017463947634624490880260735358964409789321521352745964712889963929398786579510571588387", "id": "MD_7360965301321305978252885"} | MD_7360965301321305978252885 | 2025-07-01T20:54:10 | 2433172887936917362484086190973735763218439585969344815248349331219288496322343497834564982010553448910859166984031229227577694689042970296855461258635216 | PO_2433172887936917362484086 | null | null | null | [
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| 2025-07-01T20:54:06 | 4025718216397503083694168754699862145692701177024032466555628879814901915077365039837763001472131579489664573020688781498789605516127552191884624974425438 | CO_4025718216397503083694168 | QM-22_Malonaldehyde | [
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| The Malonaldehyde 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 | 11,145 | 11,145 | 100,305 | 0 | 0 | 0 | 0 | 0 | 11,145 | 4.218227 | 179.201564 | 0 | 2025-07-01T16:54:56 | [
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| 0 | 10971982826493305244580785617363844459932610646724783876368571235205226694190513167934629973982803167980364387880375071649882991108473466990988809165936540 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.599192 | null | null | null | {"basis-set": "aug-cc-pVTZ", "correction_energy_ccsd": "e_corr_ccsd", "correction_energy_t": "e_corr_t", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "reference_energy": "e_ref", "hash": "7360965301321305978252885911998224049258070210121720461643626838885017463947634624490880260735358964409789321521352745964712889963929398786579510571588387", "id": "MD_7360965301321305978252885"} | MD_7360965301321305978252885 | 2025-07-01T20:54:10 | 4487435508905234487129392077797628143723744423999882060420653521397586763164651507068526996028011681720857968598303558586003842158756039869220477398233371 | PO_4487435508905234487129392 | null | null | null | [
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| 2025-07-01T20:54:06 | 514420460383186154959221257802012324704780536032539178214886566375749614398050026689907431744245139795456504734168088076058521116795895386376802603637843 | CO_5144204603831861549592212 | QM-22_Malonaldehyde | [
"Yimin Wang",
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| The Malonaldehyde 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 | 11,145 | 11,145 | 100,305 | 0 | 0 | 0 | 0 | 0 | 11,145 | 4.218227 | 179.201564 | 0 | 2025-07-01T16:54:56 | [
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| 0 | 5361684565425800334937604641195479372953523073597977668333081603591116512934139545065040827933663040524493841398277903904800680703332584884972656611429191 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.467971 | null | null | null | {"basis-set": "aug-cc-pVTZ", "correction_energy_ccsd": "e_corr_ccsd", "correction_energy_t": "e_corr_t", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "reference_energy": "e_ref", "hash": "7360965301321305978252885911998224049258070210121720461643626838885017463947634624490880260735358964409789321521352745964712889963929398786579510571588387", "id": "MD_7360965301321305978252885"} | MD_7360965301321305978252885 | 2025-07-01T20:54:10 | 1905807104735091159224311293673738789336035490839282993468012449698707497875231775112725463141250115908172630052206643109674112232080893788736619119909217 | PO_1905807104735091159224311 | null | null | null | [
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| 2025-07-01T20:54:06 | 9822604204378657745850263427766104595937358312592825711170573141392812667534662161056040365208501632000199361746539493343586148132956678308861883313526159 | CO_9822604204378657745850263 | QM-22_Malonaldehyde | [
"Yimin Wang",
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| The Malonaldehyde 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 | 11,145 | 11,145 | 100,305 | 0 | 0 | 0 | 0 | 0 | 11,145 | 4.218227 | 179.201564 | 0 | 2025-07-01T16:54:56 | [
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| 0 | 9152775467884877604576799373597837232587980342691448341724970847958109985312092412886056115567572489164922245346763527160256102923642444574116260552730586 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.364283 | null | null | null | {"basis-set": "aug-cc-pVTZ", "correction_energy_ccsd": "e_corr_ccsd", "correction_energy_t": "e_corr_t", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "reference_energy": "e_ref", "hash": "7360965301321305978252885911998224049258070210121720461643626838885017463947634624490880260735358964409789321521352745964712889963929398786579510571588387", "id": "MD_7360965301321305978252885"} | MD_7360965301321305978252885 | 2025-07-01T20:54:10 | 13305676313122499433805394870979758384896285367662452522996665969236494516878521165463999424204209363200883332666969195801847724131861046223698458341092378 | PO_1330567631312249943380539 | null | null | null | [
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| 2025-07-01T20:54:06 | 10524717821833948953995582052986393717221605851643577492755293916490642994788053381108223494830092095958497034303703082354046435981996953367705419096430493 | CO_1052471782183394895399558 | QM-22_Malonaldehyde | [
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| The Malonaldehyde 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 | 11,145 | 11,145 | 100,305 | 0 | 0 | 0 | 0 | 0 | 11,145 | 4.218227 | 179.201564 | 0 | 2025-07-01T16:54:56 | [
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| 0 | 2978104533175918626995803434998005365205298591753648119073647890805537694255639983498721641076784102095999616496111444071487165617394015323357857454666811 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.595333 | null | null | null | {"basis-set": "aug-cc-pVTZ", "correction_energy_ccsd": "e_corr_ccsd", "correction_energy_t": "e_corr_t", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "reference_energy": "e_ref", "hash": "7360965301321305978252885911998224049258070210121720461643626838885017463947634624490880260735358964409789321521352745964712889963929398786579510571588387", "id": "MD_7360965301321305978252885"} | MD_7360965301321305978252885 | 2025-07-01T20:54:10 | 2744734118044367766900435476231794842112660686623086146296700006881625537214443556248227941899191102650892324323560060431586324659300353477523660643621853 | PO_2744734118044367766900435 | null | null | null | [
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| 2025-07-01T20:54:06 | 8436209333726553089509684346854699818916669491607888694229507358574877089772753766703883461972849047723814892449977776952991700317270938245367065884254229 | CO_8436209333726553089509684 | QM-22_Malonaldehyde | [
"Yimin Wang",
"Bastiaan J. Braams",
"Joel M. Bowman",
"Stuart Carter",
"David P. Tew"
]
| The Malonaldehyde 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 | 11,145 | 11,145 | 100,305 | 0 | 0 | 0 | 0 | 0 | 11,145 | 4.218227 | 179.201564 | 0 | 2025-07-01T16:54:56 | [
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| [
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| [
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| 0 | 8747376120870838246176295666301383922798174558825785000305354976087473952516995219415521897921873884305943325297163613043570548774297123181140062964614858 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.088515 | null | null | null | {"basis-set": "aug-cc-pVTZ", "correction_energy_ccsd": "e_corr_ccsd", "correction_energy_t": "e_corr_t", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "reference_energy": "e_ref", "hash": "7360965301321305978252885911998224049258070210121720461643626838885017463947634624490880260735358964409789321521352745964712889963929398786579510571588387", "id": "MD_7360965301321305978252885"} | MD_7360965301321305978252885 | 2025-07-01T20:54:10 | 13113830988190812485698577052366918369461357514928173522404374941811781227743043891415218388711139327139425517432555002523281456366730920492790137809601886 | PO_1311383098819081248569857 | null | null | null | [
"QM-22_Malonaldehyde_501"
]
| [
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]
| 2025-07-01T20:54:06 | 10232476291432221465738347142471746996399944330669678430089922972093910209813682622545829977482366614986931946026697511089683822522959459756082236656452431 | CO_1023247629143222146573834 | QM-22_Malonaldehyde | [
"Yimin Wang",
"Bastiaan J. Braams",
"Joel M. Bowman",
"Stuart Carter",
"David P. Tew"
]
| The Malonaldehyde 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 | 11,145 | 11,145 | 100,305 | 0 | 0 | 0 | 0 | 0 | 11,145 | 4.218227 | 179.201564 | 0 | 2025-07-01T16:54:56 | [
[
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| 2025 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/1.2937732', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 11079613540985671637602142497531548096325028994681688815531557249570339434525402476392036029814816035531475894415069328783114120302616892510784374407171058 | DS_5yp2nd8n5nau_0 | QM-22_Malonaldehyde__Wang-Braams-Bowman-Carter-Tew__DS_5yp2nd8n5nau_0 |
C3H4O2 | C3H4O2 | A4B3C2 | [
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| [
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| [
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| 3 | 9 | [
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| 0 | 11237665983931613550499427896162039982944437440630057530819824935767222311080009377119885452787470741779856059832996135681031437207026365048286276569908992 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.070462 | null | null | null | {"basis-set": "aug-cc-pVTZ", "correction_energy_ccsd": "e_corr_ccsd", "correction_energy_t": "e_corr_t", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "reference_energy": "e_ref", "hash": "7360965301321305978252885911998224049258070210121720461643626838885017463947634624490880260735358964409789321521352745964712889963929398786579510571588387", "id": "MD_7360965301321305978252885"} | MD_7360965301321305978252885 | 2025-07-01T20:54:10 | 11865481767816360264084647380831588995325686044108015010023554367686238699780042143854227981279579634093205709719601714545060692086529847315788904724760670 | PO_1186548176781636026408464 | null | null | null | [
"QM-22_Malonaldehyde_561"
]
| [
"DS_5yp2nd8n5nau_0"
]
| 2025-07-01T20:54:06 | 10082787027955777024124696295360906927306942865638929292382038623801082680073085262198981909850520429644365338336217790232425477185882556368617518662208905 | CO_1008278702795577702412469 | QM-22_Malonaldehyde | [
"Yimin Wang",
"Bastiaan J. Braams",
"Joel M. Bowman",
"Stuart Carter",
"David P. Tew"
]
| The Malonaldehyde 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 | 11,145 | 11,145 | 100,305 | 0 | 0 | 0 | 0 | 0 | 11,145 | 4.218227 | 179.201564 | 0 | 2025-07-01T16:54:56 | [
[
0,
0,
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| [
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| 2025 | [
0.3333333333333333,
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/1.2937732', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 11079613540985671637602142497531548096325028994681688815531557249570339434525402476392036029814816035531475894415069328783114120302616892510784374407171058 | DS_5yp2nd8n5nau_0 | QM-22_Malonaldehyde__Wang-Braams-Bowman-Carter-Tew__DS_5yp2nd8n5nau_0 |
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Cite this dataset
Wang, Y., Braams, B. J., Bowman, J. M., Carter, S., and Tew, D. P. QM-22 Malonaldehyde. ColabFit, 2025. https://doi.org/None
View on the ColabFit Exchange
https://materials.colabfit.org/id/DS_5yp2nd8n5nau_0
Dataset Name
QM-22 Malonaldehyde
Description
The Malonaldehyde 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
Yimin Wang, Bastiaan J. Braams, Joel M. Bowman, Stuart Carter, David P. Tew
Publication
https://doi.org/10.1063/1.2937732
Original data link
https://github.com/jmbowma/QM-22
License
Apache-2.0
Number of unique molecular configurations
11145
Number of atoms
100305
Elements included
C, H, O
Properties included
energy
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