chemical_formula_hill
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int32 | cell
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list | dimension_types
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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
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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
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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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"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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| 2025-07-01T20:54:06 | 13264207750796512148251661934188906592881640710641597327296095808663289021221573272820421822725490893064974793135664103191034130388386528846770450869298975 | CO_1326420775079651214825166 | 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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| 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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| [
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| 2025-07-01T20:54:06 | 9314188819878628948763190657922642208597070658240405379089186157839874800316908500046914354262288995122268980001878879957361564443502127735473489456278716 | CO_9314188819878628948763190 | 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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| 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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| [
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| 2025-07-01T20:54:06 | 8776442971782713550149174169317688400960478604796646190632644434628766410548154736806323701277110682581480967886659683837092664008177268064469977365472950 | CO_8776442971782713550149174 | 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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| 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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| 2025-07-01T20:54:06 | 5019263485971600767415220599575666199263049813709230116827430839111871924706846797190914693738704723844454680507627988840656660744953709635110120901466407 | CO_5019263485971600767415220 | 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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| 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 | [
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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 | 10232476291432221465738347142471746996399944330669678430089922972093910209813682622545829977482366614986931946026697511089683822522959459756082236656452431 | CO_1023247629143222146573834 | 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 | 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 | [
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| 2025-07-01T20:54:06 | 10082787027955777024124696295360906927306942865638929292382038623801082680073085262198981909850520429644365338336217790232425477185882556368617518662208905 | CO_1008278702795577702412469 | 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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| 0 | 6619375606328517649998955253496278637766428876092648617715514713936981823302031937855824437762381610302653965473013223789521069034141435244266305452833754 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.307142 | 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 | 8276130507958185354618058834596009952817556821834671236200558974938668980488921207064108846274753894393530829962982908913747544785472352442592089802682974 | PO_8276130507958185354618058 | null | null | null | [
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| [
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| 2025-07-01T20:54:06 | 3069500954859461469455346705630787279326730098213727046057498869913742793256851195180845703405740282357560076026344421413574792668526468184218022974177263 | CO_3069500954859461469455346 | 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 | 11498654810670192820330542919665876854102422551447041339339468816114903967632680138289924105189597188519976423742758565533763442883298512395488452231339100 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.109893 | 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 | 649417096277286530397211805541310654410159287365687275005041962844068832720854169334731060356491711917636403079676299595330640228113955828369746252455528 | PO_6494170962772865303972118 | null | null | null | [
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| 2025-07-01T20:54:06 | 2529831812174939135660634171170903807149480536229328437711065142026340773723992903483981257797523014530054432794077668944394554866583481591327484596576133 | CO_2529831812174939135660634 | 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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| 0 | 5876654530093193850475823011812419368424150848604936882466483870363721871652437301218168748367233450399054965988165720465516071458264633882208840277243477 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.48579 | 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 | 10391697280903532931940360467343402571299619587982611757078400931272206329879527980320072378331453212224193411657921227138034852027141808422737608825975046 | PO_1039169728090353293194036 | null | null | null | [
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| 2025-07-01T20:54:06 | 12285289277856993970536278462247741959163544005508157659194605665266484305832860242281272985825420412267942465004467340410716193821200924512581017444321673 | CO_1228528927785699397053627 | 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 | 4162239056352561768034294999224073178059093759797266117352451086202006215791717014805785096542494929513374421101577767676895354128179064551607825630414812 | CO_4162239056352561768034294 | 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 | 5763989049663732181967748963488564307934094436557306558129440461535759444082906189954456971306900138944759937138860700830379691478302497515740564955034157 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.11733 | 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 | 6376110299795633534745389372792034562547386995031582871945834818191654885244815813985471208793494193172580117800180499003426941000637538888632342783510759 | PO_6376110299795633534745389 | null | null | null | [
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| 2025-07-01T20:54:06 | 12297750057646622084238619183461583882342267795577484217561384406178637610567693699789688795330952934626237241324531258765849130062491408203933663168516058 | CO_1229775005764662208423861 | 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 | 665224738882605813867139775011464059721303151253712564068487345828649226381149260054941004639069782234120931288931644454754541891555927933751645992773269 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.052991 | 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 | 11690707894974130426904857604388194855205361410335561311154527199224515152342271969772439479334988210670011597009273101826439794397000526875130308762743551 | PO_1169070789497413042690485 | null | null | null | [
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| [
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| 2025-07-01T20:54:06 | 5120164320871092897765872756226255072439326567415710429420465113971759429837170205501251823958542504881071597588661778661943026751916355484159470757945680 | CO_5120164320871092897765872 | 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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| [
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| 0 | 6162506464830673564323586218026871416164671351924312431167146179523829977123529435364897334196576527099749072283549292815213660915694896379249137287721330 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.153386 | 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 | 5491173206660454439458873374149470747270201943739259205597377216541169131425290038478616909474203232389900915332722529007914968628995040005577351401910546 | PO_5491173206660454439458873 | null | null | null | [
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| 2025-07-01T20:54:06 | 5184400639751237611990091566245652389711076368722038751588540463817849510908537820179841416031849012410400755910690233522628820728513535711478505815773375 | CO_5184400639751237611990091 | 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 | 242084852792073588056276989002509485688929053725314162158105729816163407961314563273441249082849917624837232190881637282890499797821283631527013311116683 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.531433 | 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 | 1552565863920554296703566873512379367206810631601287070264071368707290905805740137436441941524194404737269069944067581935379589773559617617391358071668592 | PO_1552565863920554296703566 | null | null | null | [
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| 2025-07-01T20:54:06 | 3906961816528038310660813270645885708532886597409342725506993691253615670644467237013009688256263992048701628152541190418489143761514446022343725004321344 | CO_3906961816528038310660813 | 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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| 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 | 628036093253328155564720013142332512231542002566866161882616261603768081169387900498224492128811237459714482480539447391181140468350870752520832091127064 | CO_6280360932533281555647200 | 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 | 13171463084992444915607281344042557613066929513674761824886343867349942408570538168391416650844768219275233480041183075054683837272566814798534595347756312 | CO_1317146308499244491560728 | 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 | 2796034923239007985025927283696465587121657386769050478967660210608908756812814754291085331365918952230021970474516256651393101948688278401329400206050808 | CO_2796034923239007985025927 | 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 | 7822426889254356209342520676654488223792483563385758430781740682902905102219289961542964726267611905829245768242183266338561291409968845294597238402544999 | CO_7822426889254356209342520 | 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 | 1400609138545763693504046907037809890899585169950185785019096808057739390071934803740421369052215068829943037075663238030013855035344236746608598217101563 | CO_1400609138545763693504046 | 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 | 9949223200203366846110496265679804751866854636088738883824036436337015685323421488477662121691874156129478383797413137623290063157782932051582974128385138 | CO_9949223200203366846110496 | 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 | 8559888808717417750154499033562362964300933964501285004553253099341809081520806468444138230885955179905909349259602132247309944057677957582555805389459517 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.169492 | 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 | 9706168769881952284214136183439506758638590621160964856830525013843383931859322852744389046688844876595399463195566229938479479805116987572627015940243483 | PO_9706168769881952284214136 | null | null | null | [
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| 2025-07-01T20:54:06 | 3044455062819925795798850792080513183330056944418219469209863067021218744798012477948882451145839535029796744620887613487596713783318057255954191248112073 | CO_3044455062819925795798850 | 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 | 3373546000671062134603830175268261553152768685714549034374402964323094519300652147542508852421488514935875082620812047148353277512652986194647842719419187 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.087994 | 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 | 3487959834354845526607401785998907016693999713543566550811535059726285498461656739023827467590791042957837363065885853697108377546415857002217238639312055 | PO_3487959834354845526607401 | null | null | null | [
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| 2025-07-01T20:54:06 | 7036724151697190634132831562482016026505484931353101138661234024672911833439699927278733903890200506917507645380280274439964974013759232173586196206377619 | CO_7036724151697190634132831 | 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 | 12593385654957856143487210443753069803626658770920285372350310095739429863099113309136247313023305942232687628199731308731844023070876859514375439951167420 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.473977 | 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 | 11836837208980643255823779591591223105997308958211869128536269836873523176476022183297352788554306881280529456654347983878255430655969083725557832804423703 | PO_1183683720898064325582377 | null | null | null | [
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| 2025-07-01T20:54:06 | 5978313688414834736565120106846524763625353886671159789831700627749887522080085964546390825777819803539774365917080048745044768830035591907568987255092098 | CO_5978313688414834736565120 | 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 | 4278385119421583328490996372282121825781048432563430154084232051340666394683250851525348895000945833614322951691076513394620896369333129654063744886411775 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.554614 | 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 | 1811599822240960253190059317563079160105735362835395494750322815390585861832949504158945054169211819016716652403664932685236613453566157879502375478904194 | PO_1811599822240960253190059 | null | null | null | [
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| 2025-07-01T20:54:06 | 10217116218875287533136644121250025130066393691763285572904801187190512540960732040900455736760820834313352965227146998087539858924923930017611981134650398 | CO_1021711621887528753313664 | 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 | 3770580072294362636652326014967539642605548608172174952893808920452537971083746675173198370249594317006426318732117478888166541321705147906518675375252611 | CO_3770580072294362636652326 | 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 | 11138352286030762863598020696345066768957796339175895689203670873412073097577169103763221182036994541190747392794242766349317060088074543878016141052504006 | CO_1113835228603076286359802 | 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 | 12235557127837514313350573129820349636504525325750012264052247764348409813318599270104480112993193005881516131189639723480994799626069863447337008833227405 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.580489 | 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 | 3197545452256688894632128720201935343667546098619886481968742343333106563699526389738810031702823982575548143190642757807450637632226562591251735630518721 | PO_3197545452256688894632128 | null | null | null | [
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| [
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| 2025-07-01T20:54:06 | 11101360165276123264746517302335535390564738051485451021926770157425605091158190618109609272713127083224750327356353111618287347417307617613660428355841054 | CO_1110136016527612326474651 | 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 | 9508542334794292603065099678446687916766565905475674729111237947611555147096024753169419144061475478575623050902408616367624246847073359582745257703229761 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.49078 | 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 | 8643841983284037737369290400902910084924675862946725855120474438823973335139129257566015414172254764020569371997694231782978975987801058653481505979083025 | PO_8643841983284037737369290 | null | null | null | [
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| 2025-07-01T20:54:06 | 886463421209274149881346561729563675460468421192549912024239626144226603165482601088226674572235419378582937789232915445104487913823497662035077149209620 | CO_8864634212092741498813465 | 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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| 2025-07-01T20:54:06 | 11402311493593270281102279412995038739823778850642919913267043508043556264870863895949180772564396022123569943187955926339283215621793921067197433460669496 | CO_1140231149359327028110227 | 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 | 9733442513334147480775291752150583842026088501769686017932159030341713014279419047030919944119705272913864881605837064456462816994780111997950204266727165 | CO_9733442513334147480775291 | 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 | 305103706086294891684091269469292467947715036479832374006721396826684421903225163488298937093389776269424696836600845064133198669962794640646735452332507 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.541399 | 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 | 11954028440921260844085873288111285092001377571234705419122837247955957395345518299515351880893924364134997097848017370626157050358911049747177679600435196 | PO_1195402844092126084408587 | null | null | null | [
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| 2025-07-01T20:54:06 | 82308198165290596197849761659202780370002516314893014214258560985284503162904444216937800007074828551528882679219911128895911933804366537837279120726224 | CO_8230819816529059619784976 | 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 | 9179546851727149569178331123908322871237176813810786649762352294268126688064428250049325461276868387428325724119512368367851863315127582383676805392522133 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.399029 | 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 | 8782886192813244541334005761628176944290435065184162291496888428779630972229664433404402583122556494911256175641436135973090883289798293864834257725617441 | PO_8782886192813244541334005 | null | null | null | [
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| 2025-07-01T20:54:06 | 12958603212553812119329684173851257376794047854507023439617240813227856439894646931880873450485228696945287988102818603607782914482050668219052000919904901 | CO_1295860321255381211932968 | 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 | 6789767953469037137510764186884021040436853390965721407409968154781222304198684070639291178240637802613635752237597220129224836045722055970479483364216781 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.478808 | 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 | 13218968004849974868408337249939986905745712936910353217713112790635051810806782317356822622338584614604553639810584930128892982589565728863703366416445514 | PO_1321896800484997486840833 | null | null | null | [
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| 2025-07-01T20:54:06 | 1457310962415717342277446694732240539772054918313518098893982837311893448661961707287108979699316812837816657434533614420553022936879330569666391639412754 | CO_1457310962415717342277446 | 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 | 9563364013870001906137800375980535645061986975780933831296887769474839495902892398346624309025112241546345704149919055305089174640091128360833500899742107 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.315097 | 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 | 8393460440917425157106718132875266995026703072530659598941462303413718771644461289159773196952767695814217978792784588978747969746146001419976934767561781 | PO_8393460440917425157106718 | null | null | null | [
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| 2025-07-01T20:54:06 | 2288907640524406709292583453961994820468476255383002879439055942633711534201301342424217456897442574987279235350783129335041589082510338800412351657786344 | CO_2288907640524406709292583 | 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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| 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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| 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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| 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 | 5774595646202430598714318549515314125876506771756735839831100436319998356951382890849258372246965995132983171229792098327952798706417951324032323451419027 | CO_5774595646202430598714318 | 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 | 8240596368075595534317215326197539989477562909728670022676553468839167013511493451748685396904109744205212027521023049725796438630201234831391205944000408 | CO_8240596368075595534317215 | 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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| 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 | 8611641567299322773929462837686446052645546803904603190988508151292223595610694065964689141181274455470534817413960216983976676036816695778938862061193403 | CO_8611641567299322773929462 | 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 | 9043877709963919749041214618849611727628045592182038011927290360738297963293526256706527370415562840079590166747107258259727636331622507848825880531517049 | CO_9043877709963919749041214 | 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 | 2556963606985481295987670853019043501804590857455389075179101915386395131839148947809595070668227097028653153175200628445734540283320669888999381746755781 | CO_2556963606985481295987670 | 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 | 2628980149728505682778253895106141995058408318527976563673430587469439442581754340333630546952371152659183929996416790104249142312251049399462302508977701 | CO_2628980149728505682778253 | 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 | 11445874701163896613715114885850667086464326319038566110146580133238771429172060696784316389900891642010594076959908110491113162799665409841878974730842800 | CO_1144587470116389661371511 | 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 | 3811150843026568697240159829228523594535621825207872299555599547990893445162387688036605922902985305686676019702027044998309063242766666409190884907360803 | CO_3811150843026568697240159 | 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 | 12885573453244635256538092526390094158967346886609835968410118109999288576506824768132840845093403138730874150652576044067003879996002510840100000642912188 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.55166 | 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 | 6358630806339583349229800536436948851074508923068845886463367417404907874670464517352070323315893047484938004298533373143730756863803601511117373255368613 | PO_6358630806339583349229800 | null | null | null | [
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| 2025-07-01T20:54:06 | 2842084885717027800071721880001519174902448779927374071695713810998549108621372609301656730065479367002004705697095399327805324807915710228454390869812004 | CO_2842084885717027800071721 | 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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| 0 | 5348660066233848211438370725954238782316301916663853781243660231396416009090907005041882534016784952942329442177148652859911468805975007265611747227229647 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.531062 | 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 | 4530402892639818905407731829308066805476556894685995061559334473458723063341066871862467679860038407487599621581872214679606313738467994016351019108214859 | PO_4530402892639818905407731 | null | null | null | [
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| 2025-07-01T20:54:06 | 9578736840448214128481798341722724003368637951655569489697881451376128586805482462507420514980167610394119389336962342469367417447930232905168148744178790 | CO_9578736840448214128481798 | 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 | 2117645407786256015748340071774892851208562011697476267364996046838251227124002814569627243501138771158833054173824468194389681145531757016178284110975701 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.531884 | 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 | 7058142228239457781080600293081649785562151577207925959998032508620464178106529122491628635750243659879037250063878244669502076345509066691214395809420872 | PO_7058142228239457781080600 | null | null | null | [
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| 2025-07-01T20:54:06 | 11005912242489698383101018999866320830938957096863630533205846933765853490319052479377964310255724925596067337558333532589619412693941937008833709595165276 | CO_1100591224248969838310101 | 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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| 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 | 7931644133771670239767538283887751384425443946744767435178058043988220329714096883903606255454209056192498743130813925925358176993137149723386834280341902 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.595634 | 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 | 4573275188004232230968695729393123581269441796467344343530300085810144110721449355583059519145910706230726852557949523659944099683681343304348852246118989 | PO_4573275188004232230968695 | null | null | null | [
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| 2025-07-01T20:54:06 | 4381415564738063019994379710420244849692125281385823603291563989320770727008704921454720850050698918489973710209968512522426505127122306502158032680315952 | CO_4381415564738063019994379 | 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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| 0 | 6129475148591440252224134757689308201049965972475368638718317895316912297571351952382895908756545107328899703581341919131932645255199283089370229529090477 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.469196 | 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 | 5871664062969171248548568960407964507122660133386502217800271190327748212074760093096611161652864911537161745172594509864845031705570911402309184276257241 | PO_5871664062969171248548568 | null | null | null | [
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| 2025-07-01T20:54:06 | 10977283135611702793924920020703699805542824525174617874542414452277830943191161106437573141349819118817069310317539183792532198875774052685919106571233959 | CO_1097728313561170279392492 | 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 | 13249112659754782591645684650465702996621367975060738659371021872721429727269810970604181850684420242873368807198559911990595860747786159741678383033703805 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.537592 | 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 | 10509203694048738657255917093249529229661968207644507617370502959251155443393153369995971833169406698614524827743994455744159966140537490722923360443626633 | PO_1050920369404873865725591 | null | null | null | [
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| 2025-07-01T20:54:06 | 2550401669818190742550954698149172879443735629217085405258093603327824746436625217608145925474697134388760116774913511365631448108390857690363749723212095 | CO_2550401669818190742550954 | 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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| [
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| 0 | 4646251450772252626604621490983964958594639862262245974622774251705181736426130105126842355285315177915549218159131433506860034677018512827892245731622661 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.57919 | 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 | 10373783224259987253664639969263884180881624803324932094737945131610122637163518112385311009811449355105246322551507034732294269870198670865737449867107340 | PO_1037378322425998725366463 | null | null | null | [
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| 2025-07-01T20:54:06 | 13275103983516113379140415296832255531844602759479271273975922299052536526095533411440312497829675926961890473237791046326752349840896737323966097554087885 | CO_1327510398351611337914041 | 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 | 5745979532849737994024415361116855367906276652045715365669345849527195898279973499498984714880864496596814829800802392947672916754516477092705587760037646 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.44918 | 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 | 8794533836416281729689407528752249025669609304705443718851909678530712607254971717298476494512731497246123653795525434098495303274902780123063437540629056 | PO_8794533836416281729689407 | null | null | null | [
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| 2025-07-01T20:54:06 | 3934104797292219914704924995962828517438248402356325666809099587213295314516745059549130279601439955431694951443165521257131473176720097368531530295289063 | CO_3934104797292219914704924 | 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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| [
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| 0 | 9473257760160845193329005320573641034283710015766330121635610191423032643556956052805834878787756531421868157186516286382548290716820837226455987243181403 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.49342 | 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 | 11383277276741734793284828179058918385259261995566557824432033945590072819026180965172193190147079803072508443763019276841294378517652100403512900504307987 | PO_1138327727674173479328482 | null | null | null | [
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| 2025-07-01T20:54:06 | 9749846586431521025973895829736897374418258644980115110813759781042285507726515027474217420318253159565820612567504858778296487931377167062742508558134827 | CO_9749846586431521025973895 | 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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| 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 | 2064155988398743322313857620804008656245625244025265583061254904965676257122398975332570708996250324070143879582538770387531941289389283994723503498080641 | CO_2064155988398743322313857 | 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 | 3482137126801651369244743662992353813321508366262345943709433377860009408843927015300918350389216024156995557382328806768285443909313804075446252842431670 | CO_3482137126801651369244743 | 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 | 10867803170459045556453827931994838136176548256205946339884690067965844089307175224455862621113139807536179799533363328513013855782266207587113681030703430 | CO_1086780317045904555645382 | 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 | 4662150655133928191137754837294881331916874843952332551272947455374833254113663740993556910812259683368137754739898114033785977205176100719585917145104218 | CO_4662150655133928191137754 | 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 | 12237966693159659565050040690378969116569221677097675726582518156358469918607060261278991770632663731893138910944333793405210346050234888814456008046945579 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.447999 | 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 | 11178553207251623622355662044236684217120008286661121142574025058863591516173290311533723493494359766011468614249171666949869636711342990428529106271843838 | PO_1117855320725162362235566 | null | null | null | [
"QM-22_Malonaldehyde_154"
]
| [
"DS_5yp2nd8n5nau_0"
]
| 2025-07-01T20:54:06 | 11001790570285826961013348568287545473721904698828863430908493764366966439233808856216441696837596605156948561070458512296018628436816265820463825157791734 | CO_1100179057028582696101334 | 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,
0
]
]
| [
0
]
| 2025 | [
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
]
| 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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