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int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
string | atomization_energy
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string | cauchy_stress_volume_normalized
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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
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string | configuration_id
string | dataset_name
string | dataset_authors
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int64 | dataset_atomization_energy_count
int64 | dataset_cauchy_stress_count
int64 | dataset_electronic_band_gap_count
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int64 | dataset_energy_mean
float64 | dataset_energy_variance
float64 | dataset_formation_energy_count
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string | dataset_doi
string | dataset_hash
string | dataset_id
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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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| 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 | 9036275324877205713365082523839507747556767744577324075713245066417314861044926674153426831764785569293498322224962985227384133021459126247632479611139392 | CO_9036275324877205713365082 | 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 | 7571922894112106538426697801263902061333185313840138766614160518146429133212211815455691815208769771054298333039375639287685260210423461348704314358648839 | CO_7571922894112106538426697 | 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 | 5998131194950004182449827641902256548029807436898185570471509549876073908358209876601027239326436991229960722743499760630595818735882520944696573956602631 | CO_5998131194950004182449827 | 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 | 741833933711130501996935241436912490101130128864029986504421686799655056882191458209129417740420455481828827015189378846898740591369496599508472077802356 | CO_7418339337111305019969352 | 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 | 9216046868627836574389745684574646985269351066113252571781724439403275316425610205793212871886235632055996697077770890231934777971467284568479711965060077 | CO_9216046868627836574389745 | 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 | 11867071324848437069556933288447102622090211381528529553788346644390836498240465321302298606789042190735190834291797515815805605339216123916643588618812003 | CO_1186707132484843706955693 | 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 | 4186663175147479189555010102472292030793835022943662917203000314011934896155700136910083586363878126962743412899144439948174003343423794557084860177840627 | CO_4186663175147479189555010 | 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 | 2517202705806676585099670112384794485652531630639174661656040961696857727099688291834537025557502268708229300355614793586781985816845403087034615448255355 | CO_2517202705806676585099670 | 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 | 1050396342813934355795151771044033497029302551391718505496541184376753188382143213556159332336286106391881330419810299186843463041766316803679217787294754 | CO_1050396342813934355795151 | 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 | 3508306177322180197070733588737469347664501217181515337376608315527583463560490107264207288886369577070998679250315811831551867603466659872197870431786128 | CO_3508306177322180197070733 | 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 | 1153047911377050968296341097636221897885066095388126437970472749621773950323823158595498421121108725973205340157334833670443739246153439707389225074131014 | CO_1153047911377050968296341 | 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 | 12199003983378871888663346611939632389491303162014278116464994789215495814599111356549616673480779049503399147904911541804419449313674039536188000495478843 | CO_1219900398337887188866334 | 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 | 12816964319911857078818140734172729440729024487816214217220044554872779222961674838179652836750181309013760414939209467033783955782418584579360204575168944 | CO_1281696431991185707881814 | 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 | 9507841567487005694848561085250278277274220978273699686908006586624827837281776396834756926229925389930412253397921432941787393375405000146891769778286627 | CO_9507841567487005694848561 | 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 | 11150332695559527935545712358337687849572020505862532720794984762548914614623605656834035474632271359686395798020169916898368671430399353893532991442979522 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.53732 | 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 | 7244458783280396279767014725298984486196442355708731012139657495114554118934058665133374619602776854212203395975143736378765037162441385332050015863693473 | PO_7244458783280396279767014 | null | null | null | [
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| 2025-07-01T20:54:06 | 569433881085696973307381928087038354267430109542034867379462369070080962797553440598305432257437499200515953696169315072963103329158971017358638538846884 | CO_5694338810856969733073819 | 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 | 8752469381284394304397997264897883235358273320059028575260121824570993498298400799039490246365155451244917652011518440231884521230240721387545233126867851 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.56704 | 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 | 3537647553317509863861598462111525064478042998177345404490587714693926673542909386369572854019733210251583425113016876799643309514400145164718177326831239 | PO_3537647553317509863861598 | null | null | null | [
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| 2025-07-01T20:54:06 | 10811325357896315153699741626801223301618749811417190427277786128048385315176335867542316651855559670393617876284486765937081544200728656654472565440802523 | CO_1081132535789631515369974 | 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 | 10146863121618963595226464592099689763187418957874278656924884653534180088251341627953300032547969827581017601026243091695679785247782356357908241988904568 | CO_1014686312161896359522646 | 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 | 9623627568407505512711809160492614591090060874353212394905165790356816866402258346549625569261210727433014212564309667600930565840109413749749355192790505 | CO_9623627568407505512711809 | 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 | 5711595683363325227515803652584400681014677415699265816851302547893724197086177265728505090445916621830336441401837040216904488836536854524574886101954601 | CO_5711595683363325227515803 | 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 | 1169115127164660713704975322859101199419427211490458592072321083814042747634767822738674597901894579392359197049246145651608719645409464007238458978717572 | CO_1169115127164660713704975 | 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 | 13165428718778743346529688083195247267815259661207129858390778585975797650650154055130208604152965191062030630308908804393379684804060331904384784080433767 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.355464 | 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 | 3816134543223047800861742180611099271099979581486250444170321851609335920101626572265629290011111258300067900195076951794414937903787251099336306037773159 | PO_3816134543223047800861742 | null | null | null | [
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| 2025-07-01T20:54:06 | 4326883326531103523699251717197227770727903022747192902013702815223960924498812013376589854024764295253492596345189566998997629635820426806733573061625497 | CO_4326883326531103523699251 | 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 | 5935777719589391947655855797939412394361795794233033841499919431167318476817807270958280539209625164633230238451647082237803319095287294009519824057904717 | CO_5935777719589391947655855 | 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 | 2160353844689162347575833472540257615669868837310369011132850406270027721767606814103020084484559509887430389901634988005439010543114886760800996424957086 | CO_2160353844689162347575833 | 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 | 6948133696529785796043680262590500562750991361831507804064309428279977885780340819979855710822674789600425129455336708954953939612764877934807554918360791 | CO_6948133696529785796043680 | 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 | 7056863689557240359408888332225795062055807457550416608941380553968658629145740875053399788151638930604989957140600453155785851748433071196225412915063908 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.594131 | 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 | 12831750254448083036562752250303180308501942572437463289561889728185710075010258686728027975057853269341022593478281309694653044318987207357953387419318344 | PO_1283175025444808303656275 | null | null | null | [
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| 2025-07-01T20:54:06 | 9953434231917600796009387307829121098074374684165882569076321379451750281063480755304408876288282829539557273990787869377587203309046448962911744333289307 | CO_9953434231917600796009387 | 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 | 11799032569903010037742262023577356675115232854865413431312525691923765599831901679702468947390310917397837284371805115693734597636387442594710433079043802 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.509686 | 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 | 7546806283199309036617234359058724764877995605674646190697139628967045991622400507788183781425738167423589568098593214548082362489210960049245919145358237 | PO_7546806283199309036617234 | null | null | null | [
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| 2025-07-01T20:54:06 | 3937475283629156500335174971422099394532777565205702693600680434226520701398035543451189652973968344741534176230166798202703788444794525122713934025546607 | CO_3937475283629156500335174 | 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 | 8650194427052621647553493886722279119839119501230435529273383078737446982771715537724402129356010880559359498450330599406641994254822970435747827154564870 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.108407 | 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 | 6834448020851175748027152082857623702537464045258645932211504361568389812847424055911075423813894377326581134087273283935143349026510155265673036522063410 | PO_6834448020851175748027152 | null | null | null | [
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| 2025-07-01T20:54:06 | 6752708907050374420268772885720442795659077480675486394509726407972932165963905589649070521094169252357601887326818530965267889291647801033469261330001469 | CO_6752708907050374420268772 | 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 | 12841173649680384789787062540229934549367831686757968498189243039305598309375408069766215564335425793998916627353299673395971651620740097091335005521843121 | CO_1284117364968038478978706 | 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 | 10856042356839602656548672884370312052558367610477363464685690596244692748036784752209854611300623106770551492390853941597269062760683033394741942808586721 | CO_1085604235683960265654867 | 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 | 4089868143821388304299360287491736944920244309156516168335245688814188327301572619446994605260523182734678881300492645828584061941425241093934752404315384 | CO_4089868143821388304299360 | 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 | 3309168074486958404999741772278704834456143045889916786546880145055010720761231154172106805408571792740637653301931036344947284396748923371330244954420123 | CO_3309168074486958404999741 | 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 | 13300213802751996213733964038618713289688850671930433379786915339274970583110675934550997056499633893119603964766351980027037546234801354448652947818999492 | CO_1330021380275199621373396 | 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 | 11349627029393905463530230027928963973798571768981441099555651221724929931049245583275536131124838275571649925637135827084453809872021943139691284460860372 | CO_1134962702939390546353023 | 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 | 11049850438823258566924385421492753383469720337701324095008992048249397684734660062755017104069901047351085230094311948670877805025966370034281585376367327 | CO_1104985043882325856692438 | 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 | 12591998575830820278875550843048994594076863923239161871834495491465769834941833412671549013504566354922626477651825270434738550041061850213460187584613888 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.42507 | 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 | 8310703131388101115352628004223407702898661005128607761714954869093918167196637698600528065635003359566524133487871646355285568242311910004239611743514964 | PO_8310703131388101115352628 | null | null | null | [
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| 2025-07-01T20:54:06 | 8560359547842357987129652654521999130194873692166407737441563713557937188833956826812713733800991725289623177079933936728567255146139450492195919169304323 | CO_8560359547842357987129652 | 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 | 912966178234460889658204339258568621947759614428951547357652674515325475776087459529975028132597578071630246634471969039553966983472551972032321092539503 | CO_9129661782344608896582043 | 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 | 10149285483823507217234983855192894804791661092068029084979648848950756679694639922503622103622223944900455265048478879267885885800334494959436922675440546 | CO_1014928548382350721723498 | 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 | 1868975811729358706096702564119172111024874337267623868470802031865310270860483174687986761612933744721368511009648779884840753986797818964083848513264512 | CO_1868975811729358706096702 | 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 | 480510871034567653807403841985925788382342200868796063592994036502812409757585225705001807422067938157764856989473661203028439556741308754572589409777734 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.086798 | 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 | 2368828836338051041616684907390809696888587487076031275317363176792933011090313167007553368532666831702115263517687811273516810679819889676011199890803428 | PO_2368828836338051041616684 | null | null | null | [
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| 2025-07-01T20:54:06 | 7596825495696624261737621757300768722089695779183703737343832314872785307467066573848455203367055987405764143799631158944815072673323572166489619290747710 | CO_7596825495696624261737621 | 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 | 3518544521805538993836182166190272085648010388160461329935426808471211494716071168733986743719682917180038600327857214987255738614264212943465210023568934 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.508666 | 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 | 7825486159338111554417681480168340330105223624958979810214999481690461091977609409107282543438290180272495170670320690245074856380408578168699683858241904 | PO_7825486159338111554417681 | null | null | null | [
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| 2025-07-01T20:54:06 | 8021310750370915661345929048986490872337077673346683228294602398009125691407913897443204931519839470745211577166726984772923652940743242838588028201721232 | CO_8021310750370915661345929 | 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 | 6992238925088906123672050817608343108555600310094175316947613909780143219557241917603836762884053233186199367656885799549932112547450562613144729719858014 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.423493 | 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 | 3060332622098166671416577234283810098752639942973014361403716754146425144756495460742056119679728761786762256226507412403444774213952428454174920748706159 | PO_3060332622098166671416577 | null | null | null | [
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| 2025-07-01T20:54:06 | 5825410172997690011036668127732034061327993117340405690281246204288639070027369588103007997964457028827162891601171840535210325079739535632864150122310803 | CO_5825410172997690011036668 | 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 | 10602316437949068953329691572181797637296389835295759955665706374644599801274194563470456068795316218499387638987640557497573441404784604075663818471545240 | CO_1060231643794906895332969 | 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 | 5207532425618290690973680943417212124634501778182339787440022136369861388846262929891659856422621588045152120671144260637328930001504626380666614420138135 | CO_5207532425618290690973680 | 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 | 7514397566828842395705274798384805519928559346430435369575116433767053276395692951447461806694592365468705802856479401928861976105596757095063832852378 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.145475 | 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 | 9845632766755172114833576966330782726130410468087032434552846410602601749903320942826881526786584422159640821698920427881410587215033806833680214665577002 | PO_9845632766755172114833576 | null | null | null | [
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| 2025-07-01T20:54:06 | 12906650225033493833103639678633238928165954080614270379055209431984062697767859950130567430118659748945083285892310123964325600533629900228716371232657824 | CO_1290665022503349383310363 | 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 | 8804961645185874936303074585271815288788979457584428424252834664233753787404222113522233617077046651622993399532976946481518511261582165483613004299723403 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.389935 | 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 | 329352733547996396748199016443241541697875489863503455311240867346715780810241488017071074734055117479411113596567819190187119558032492201121293607959112 | PO_3293527335479963967481990 | null | null | null | [
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| 2025-07-01T20:54:06 | 2053563207188381791269999012075131279322478710104001180353337351116645546695347076129704224237062802394388778596084591474972165076467707863479697689181914 | CO_2053563207188381791269999 | 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 | 3089615319094737705611128957666954103317258688495366996627717054502417300253390058766194223564422099395593976062608876054041321891402503214041038275800610 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.464211 | 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 | 2196137951188682112001749067980648172193872823739554119974592162282466017386761266386864369416545872368338507862082695374978281380272743398379852081950291 | PO_2196137951188682112001749 | null | null | null | [
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| 2025-07-01T20:54:06 | 3621704769382274560310021562161327865036479425797655089216622649617006728756001496357298314469147034150909341263653906609319455455276183013993295730892006 | CO_3621704769382274560310021 | 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 | 5227439977534555841614118115934158447414225582539832630929549686088149128090541176308432501638602149887668382051544570861547686408444207096198042012300896 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.312519 | 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 | 9936766154597913037780590579243566389095192199137075081291178288643198000468235353807014488966773334867642847140694348110458760918146376127861948882772138 | PO_9936766154597913037780590 | null | null | null | [
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| 2025-07-01T20:54:06 | 11457073039654794383787102444274384152718092661337348617842572250480591912617199652370566813123488681965518827053463870379505216393727399566748260658629858 | CO_1145707303965479438378710 | 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 | 11910839987076934045137472952025031886229253486836316465098924343927156152840519673406420436154447869268516551745479251020683804110159975160265520969632460 | CO_1191083998707693404513747 | 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 | 11398759145971993510379515069256153630210109209478500034136139361040867833520806445394564917295355525017278571281625687279670788563820606917606703597001 | CO_1139875914597199351037951 | 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 | 377031853353381615408201329212912661799640114896410035639704740399893819532397916664464835278252943800939087879667257556492231983037577822366971432261556 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.588411 | 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 | 6197794390418185875510588669330301217358413779132516959808725012101196892897349125521537792656570843301222501400326301828810364610165818498558624015735451 | PO_6197794390418185875510588 | null | null | null | [
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| 2025-07-01T20:54:06 | 7977001448335305922838576535849153920632254963198821493567511758018146223368865941837227862506843154206029810080764889114910305748302364848091730907093644 | CO_7977001448335305922838576 | 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 | 10418202026720970740849330006129650358843805018073056049545341159785792583249524314918274787576492826689943001701285786724512680574871714359022579637425458 | CO_1041820202672097074084933 | 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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| 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 | 10098854202489217354974861482522590887611968130442798344870489598142233408840751917587145387983861188402383879925882304069358616539040340189595391923302521 | CO_1009885420248921735497486 | 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 | 11331190011142540870763667252764475885440657267744742810357145854753497090244433886298670846631942680502526457608919037387574327149556068263261345669650014 | CO_1133119001114254087076366 | 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 | 9948542980504396110382241820937622003503172633414257418110958040180818929291069994707040828869478595505128606841798406168352983189475236296079373264560496 | CO_9948542980504396110382241 | 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 | 5739570918807142920580351869433672555382492912602354597774645061138333343266449949976010491815033567490875122888852661275682679429500603572304145548653664 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.172623 | 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 | 9724313928581156532900071865767799438920997931115316484893070646185070664924731639780978313530773477825832931378938479193526421826380300816912659517707522 | PO_9724313928581156532900071 | null | null | null | [
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| 2025-07-01T20:54:06 | 4852910017420710782098978798218387923515414760053285341887149826449149160100535216055508543008438998752009608345747103360591168885350804440308007327352569 | CO_4852910017420710782098978 | 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 | 13300613525648477624382186008101475376943176091264570508522558569509457311205736461851106268014529742047261130157254041318490820617309065443304997223284752 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.461669 | 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 | 7068669110171851624058595947546797133719395482507406469629019146743492560548172591703052814449237697978535907825338495852479126532754858406666452903209687 | PO_7068669110171851624058595 | null | null | null | [
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| 2025-07-01T20:54:06 | 3811547255969701495848316582662098715031706227473732949429222307658298033809657872291220845394925949828699816175101606352993290019516198058685801089838674 | CO_3811547255969701495848316 | 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 | 6249620325730560930049435297040173053590655464443271076513081274961583556962758650754651091296471384726566773619044700948794824133911959630951029644849643 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.501899 | 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 | 4898605732461319345717716399144696913454465916023992678431129739301782039467850782619635725633848589251087369188932292653888370189242019108559038245679187 | PO_4898605732461319345717716 | null | null | null | [
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| 2025-07-01T20:54:06 | 2800499454064241199639507461229571335438450299892415685988909124135851186804847611138236259381922073793365286229012235079953426724849770798959670553678086 | CO_2800499454064241199639507 | 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 | 6996653195425436799186063780155756618766170650355822004546168781359608753794380114289148485107560389487822724534166826809184881206525825841503964735929535 | CO_6996653195425436799186063 | 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 | 4478067328152308396917399233242827170473710503729587222345486203017628504900455449790212075914399183338494442554392066971925524597647716121151548506285248 | CO_4478067328152308396917399 | 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 | 13324100595036508114464377768672019613595147712347037478800381303811626577165236991118528090973597541748901083883010646339870346680436499517573628615063693 | CO_1332410059503650811446437 | 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 | 3296639826354863385925420349746988039914225243167065804902311660404861886095158989220326083987307077095411811905434701310281166022282782987586968441651559 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.16244 | 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 | 6809230114333760219115442984280187080384808738400258099566213220609342089436566731775081866779517036486730438845753311702778328189818154199564750765724105 | PO_6809230114333760219115442 | null | null | null | [
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| 2025-07-01T20:54:06 | 11203096034456831370784611349285559984974639783759233430085920909289146848852801582456798209621994830615476609201488674221683230694812645428841175540133470 | CO_1120309603445683137078461 | 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 | 8100873751873132141718911606394808920540199998690866722941002602263938966172761944168191333802860803331926346629857909554054946673091814988037408245165746 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.418011 | 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 | 814409117510654195467059185793313137033102188002687354957117169846036050693304098082716578780101595995677622208297655820163742956696321245664179854720171 | PO_8144091175106541954670591 | null | null | null | [
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| 2025-07-01T20:54:06 | 12999344715722612693604724626950939446261878317441347786382053292106032250669420271662344133378930532370178534271254447661351520245972068889494124487480452 | CO_1299934471572261269360472 | 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 | 1307463712915703446869065554380997998116346523885001573321916329223042235204297575766377083801867530324931040436109034287898975523310315661490540557299422 | CO_1307463712915703446869065 | 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 | 3477349329853853336484874618465636586170622772472140179733561562155476578837607598345378838370134756695755680623188427640954028724473710188796319119383703 | CO_3477349329853853336484874 | 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 | 1721546146751338127024719125750041558028869383911642182770206630681720715681348372921052492502819192189432998304291527798037240659755176398678312398907949 | CO_1721546146751338127024719 | 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 | 6754088495314508785719698641849287014867778556401175721064389775972803014620102819554767008492396056021772918396035149580274907827441027099399875526519755 | CO_6754088495314508785719698 | 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 | 7076979360572715617767583253164879084001835342723787325239914998090074007674434213987019800584080140916078653654833221192095968203163287762709693874289584 | CO_7076979360572715617767583 | 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 | 6961207356497278302756770948382868489320389298463223951656656634049133741009107742417748518714380863362470775093828983274693953122187663931336028756919883 | CO_6961207356497278302756770 | 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 | 2573576329339028631914647144306800805746564662923454070959791754219737460404301224030224788101247096179295015721539211446386561376670266786383093847221950 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.536455 | 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 | 2468183050487344117581233449036791437659693158421093391143746283853131271930737876067293281880320150883466555786203290080427675912321497919787780579128134 | PO_2468183050487344117581233 | null | null | null | [
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| 2025-07-01T20:54:06 | 7066769801142110886692995045824583669327850545126421134806014640872302229999909999784279193007458319892691120692747343109819973159493728335619833542530235 | CO_7066769801142110886692995 | 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 | 7599336225911576024306865301968796844547921143019318862075007574328952351275990875784031207585176417313250366450516278458303673002333383610575882644731762 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.438923 | 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 | 6460664205250145133993012994193944635745332366642517844091039904543929892761208487934209445311563513651408643654644088604588767240175926513171068599279914 | PO_6460664205250145133993012 | null | null | null | [
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| 2025-07-01T20:54:06 | 154321997050794973476398805826675818661701856677479467567694766969569060300678643438272525696130260990547802889323944427584420501427904210978536504429963 | CO_1543219970507949734763988 | 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 | 12602281777678695273274900415559466775131310592142616403106708642246834821676076310941160593305615468065758797841952268888086168671476488838411271002118408 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.526212 | 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 | 6809047095260260975161518735423865403628553362778605665148468988900618130471267970062634808689822284072404836783331135384186903121252189643428080080548178 | PO_6809047095260260975161518 | null | null | null | [
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| 2025-07-01T20:54:06 | 9531446745150690254554329602075156248357494701147330665771286011494184539061067792243209154586892655017403393914813849185802264007295585139458737087983656 | CO_9531446745150690254554329 | 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 | 10485802616089413852575838505439438670323560685921691568932019630551898427596860443293262211865535742993228792088175888140832543162909341436174794211561854 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.073817 | 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 | 795989396284339786645488756820497687930787584924978581641115521662770530622276707381212807429786487267699362373677272231803009652211061799171188234441595 | PO_7959893962843397866454887 | null | null | null | [
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| 2025-07-01T20:54:06 | 6673686634300163279749904908500286078841532149532867498184203965377860624219159531846646499597621945944524460074330994941057089708639866977021563622172727 | CO_6673686634300163279749904 | 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 | 1675800964367243463604371067616285536274061720424424880084710571010197080652053789315419600636237121078179027060439135001251748610038561711769333769056740 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.523147 | 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 | 11895483666100978654232845055097905931937620075958198031635273599822580147374944854695865767314411533637937362963839525305049372476635205752772298675575664 | PO_1189548366610097865423284 | null | null | null | [
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| 2025-07-01T20:54:06 | 3254193717847636709472594562448284567468389989584146714218859431040560051167399344058069256258001536263591992495811059676023306482586144944447266114442041 | CO_3254193717847636709472594 | 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 | 5757853202846233398293241158116279051308898283469390679737431786639678886661309279702442574855310693714227578080469939256155192603219985100218013895239017 | CO_5757853202846233398293241 | 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 | 8972332334220755958847893069694042190162985927806149656513001742369784592560900096103816122959566202734083447963988998132893407244254566551016719798362632 | CO_8972332334220755958847893 | 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 | 11032990754206875537559693706511710600615393975621619802242168854422883646739970368576428655214365002088254945439896278402082852113451154185174874676339736 | CO_1103299075420687553755969 | 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 | 3689240591132707847443953302609470062801832423216421750039652457019527904519142617511355509190950966858402302487850136339872560047597088214931848854879402 | CO_3689240591132707847443953 | 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 | 13004117549701782724535645447879170447151237856469899761716664738039244997997536213390007425426059948406195486166114654930608311326559861550899435149420016 | CO_1300411754970178272453564 | 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 | 2811784987383021891089486039780377715977005206526816200089272010069598120941197984381721914202850016644439404288037170582462611570285325729355374129866417 | CO_2811784987383021891089486 | 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 | 9856966374506974448123619150268245484779201793091133186078975728066180482146676154303337523444425327215378666654601190211459583605007523838229372076712789 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.53964 | 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 | 6285166361139971420712153897856569614468339511472593355714534475110151833142255702040592845738599716955650786156134680507468524237322180326527066231658645 | PO_6285166361139971420712153 | null | null | null | [
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| 2025-07-01T20:54:06 | 2640969503388820612439157868577491462412455442323594402682716351922193895359783222235937835961175172146555161877743117982585170528241071011505668312755401 | CO_2640969503388820612439157 | 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 | 11993644155647988106564066367490547813662199176580329093910378296757651900748873516969961117253096971871426053201435091209878288071912432584825951127819910 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.470323 | 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 | 12239581549563690972803906245413265016206900238238054161516058596523660664863757263046341928745957418841880189459370862195127289562633580827380042798738481 | PO_1223958154956369097280390 | null | null | null | [
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| 2025-07-01T20:54:06 | 4414194204673659098825829420015639848416802970112087867023979199781691388878334116310929351053605034287826763205405116638460736286956277689909053337833005 | CO_4414194204673659098825829 | 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 | 1902092061239016519671647801408121250091804768827053575664807574390469402143314112659826404120622156513347935374697372728059474361961409651336818671542459 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.449514 | 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 | 11288261969907423135684668916370776131357664690367628783687693232918235089729407274517877136473089306436226520098664240885684031599915081741251853524960828 | PO_1128826196990742313568466 | null | null | null | [
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| 2025-07-01T20:54:06 | 6557092557635513943550586896201444879024147461313024080269876068185089935541218740067803848397104378887519138426199074835293730747460897078512903334902355 | CO_6557092557635513943550586 | 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 | 9568669390581236684651554138646676333248461992111608023646474648329103195404550530369556330696585806566543071119642188052582816096527616237220492647525244 | CO_9568669390581236684651554 | 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 | 10535920121042024612934549275635760411922369090980373067782410322946840763861721726743639512907911714693788995602562338996400069478510633408179985616706003 | CO_1053592012104202461293454 | 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 | 8333662059390793554031074836690686684550717416813138689419018733882974073603283398589855711584593209163805506350848077536103228052612221311133895253392708 | CO_8333662059390793554031074 | 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 | 6457022071392904423136737791581689149838576497385237350445675381644702330110454513932284655845419364547271033598525216466685814859012364527230757096474961 | CO_6457022071392904423136737 | 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 | 8856430076193742058420139923438137380706601262062321189077049398645722023361094215503999876775395797015473273040747526813977317052335838231646687087886407 | CO_8856430076193742058420139 | 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 | 894970678223774933959852841426963337046574901869235073729408300419729878291429177657377112235257450487650215653552271705918729127143400800246375608124334 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.48554 | 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 | 11865030645800219032523226252777117053341145954985096155768747718247160260551779561918560494779312807679679384928214892947465807103986973167713541217859002 | PO_1186503064580021903252322 | null | null | null | [
"QM-22_Malonaldehyde_330"
]
| [
"DS_5yp2nd8n5nau_0"
]
| 2025-07-01T20:54:06 | 7915425887792661912893779135494287011726057766569311102983658454323528733038706774002022705636544945903355604435303552203786917096284694879596725984031258 | CO_7915425887792661912893779 | 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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