chemical_formula_hill
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int32 | cell
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int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
string | atomization_energy
float64 | cauchy_stress
string | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | energy
float64 | formation_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | property_object_metadata
string | property_object_metadata_id
string | property_object_last_modified
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string | configuration_metadata
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string | configuration_labels
list | configuration_names
list | configuration_dataset_ids
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timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
list | dataset_description
string | dataset_elements
list | dataset_nelements
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int64 | dataset_nconfigurations
int32 | dataset_nsites
int64 | dataset_adsorption_energy_count
int64 | dataset_atomic_forces_count
int64 | dataset_atomization_energy_count
int64 | dataset_cauchy_stress_count
int64 | dataset_electronic_band_gap_count
int64 | dataset_energy_count
int64 | dataset_energy_mean
float64 | dataset_energy_variance
float64 | dataset_formation_energy_count
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string | dataset_total_elements_ratios
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string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
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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 | 8566656269442174725257146274765087210058139777235120628804586249443913477132634523194315470499620485473848631890099782193684044437414103966714559692128414 | CO_8566656269442174725257146 | 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 | 1454799575456336600175915905887217749477076664280183295817993906930809376882662167479577650307588298826246612148027980686928240294541333203303048062016767 | CO_1454799575456336600175915 | 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 | 1996515495407318832802814459819426915996895994851707907696676142226353578512836496665025199367958681452657101759136679812575178273307072786609614445429575 | CO_1996515495407318832802814 | 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 | 9524359960707447670005765264171145749521838741576060274159363107725470935109643835487555057412426919460940845835267239318019437308021713982000725673027856 | CO_9524359960707447670005765 | 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 | 1467404927833016331243995920269119839236782535185780860506575350208294482201091922394032255428026495374104042076082603732145508683111180216353893825769800 | CO_1467404927833016331243995 | 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 | 10657459135276516570076558731000171645277510747331163136091505598653631073911777933681236428251188381112942083419712108985804525183394508339727754187991707 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.512941 | 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 | 315634376476637833804001924476375800577023909292822880756321292654989869808117520857597067704605721449110519686495318392169463846330852725296636835783617 | PO_3156343764766378338040019 | null | null | null | [
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| 2025-07-01T20:54:06 | 2571085995461382571096001198103946032847600961750495502501901798118961396768414633926116302009943871433573112166090330914162804043620594023610863502184661 | CO_2571085995461382571096001 | 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 | 3113877361689091999241610401374089620197223810348556107284845001515809561363965164585922858692920587542917942023264739866686309925304334083852543539046546 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.484336 | 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 | 7062899467995899759502389761253364279399855744379010602217097221288676660162819028654888096724215903545169047489261119907218852160744770862637307310891477 | PO_7062899467995899759502389 | null | null | null | [
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| 2025-07-01T20:54:06 | 12262121105079853577153734002734004553304804768319284240920838421421196677277342306443506658823977500076721273433237352476611286687044945243969529662801782 | CO_1226212110507985357715373 | 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 | 8423193912334772244810958566218197670272116308611343210535571245632320615251545124842233858381392527219824242261655902292854024518978144843064341869330851 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.381847 | 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 | 9919580748347760493462093500281806524352472850639164505653832120352489879757977970511642421456402311133118784272210955317009108620395436987056421804165700 | PO_9919580748347760493462093 | null | null | null | [
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| 2025-07-01T20:54:06 | 4761438381837882872733981730943196527273149557086148625831060685520198035238990707830589712064245359295986238533724264023521908067027017112113046974119266 | CO_4761438381837882872733981 | QM-22_Malonaldehyde | [
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| The Malonaldehyde set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 11,145 | 11,145 | 100,305 | 0 | 0 | 0 | 0 | 0 | 11,145 | 4.218227 | 179.201564 | 0 | 2025-07-01T16:54:56 | [
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| [
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| 0 | 7002649605241950722369599992516922411014985454740644240654291167570291220598000152821310444935733263343677413862454862727561019258707654595762341859217932 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.4983 | 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 | 7547386799634313309327732956884327667200341860301119501391728637885998410239888590905465202790717948725782239942674034087801870976031210104041483772077889 | PO_7547386799634313309327732 | null | null | null | [
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| 2025-07-01T20:54:06 | 7809628818479019195127713928473286009685222666753038604931323733946258446363793223212659183079139854658602965158437986655434451334486270312145929696981704 | CO_7809628818479019195127713 | QM-22_Malonaldehyde | [
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| The Malonaldehyde set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 11,145 | 11,145 | 100,305 | 0 | 0 | 0 | 0 | 0 | 11,145 | 4.218227 | 179.201564 | 0 | 2025-07-01T16:54:56 | [
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| The Malonaldehyde set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| The Malonaldehyde set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 2025-07-01T20:54:06 | 8361767232083382322645548162774840986783677797072487740972586792149619768446484714184057131362789150706955609514699272123293207495960246088811767748960225 | CO_8361767232083382322645548 | 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 | 7842245764103319831716348592479504740051591845700131342614368122456398992274301133854721437629866775109446388354875716250275877330462858501501853354193785 | CO_7842245764103319831716348 | 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 | 11749936059019978313639358401557557296208561967545461808054907959222070460760647492158656815279328016397724722823519548609195381440352290505110822340764909 | CO_1174993605901997831363935 | 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 | 5703042944062344131402101600064486651438379200253177805762666163618200168930510581663597372904917524274208549591938113010615689738180573174266112379289179 | CO_5703042944062344131402101 | 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 | 9443434656748021433502939523621852762883641445200071741927012002914305766044591979653083214443960513498838731175055768888033938659322923427629055308840800 | CO_9443434656748021433502939 | 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 | 8007892612989833612248278270375881912107265789173413654296986150030050236488848659022388537881113263719714434256719307117568782381617420480953312822810736 | CO_8007892612989833612248278 | 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 | 10072546532902542048539981914104433231382370340112471190765487761625518876229891798228092722986155805962203887238785321988706779121507201004488437783123152 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.562895 | 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 | 11883786319275587606735936253108895097660299767091613408885424388226217573477297292209533890618939535147201175336282542798365705819947567923735207344128816 | PO_1188378631927558760673593 | null | null | null | [
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| 2025-07-01T20:54:06 | 418186043417897996853368340533028811328677079403935962735249566665248962412613883557108989332110070945573764374984024000813594439075078476801120275482962 | CO_4181860434178979968533683 | 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 | 3247503857179352625795032788194565305798153991545361455824628305543480674246031867000388252913438171600345640494133572531341408384133164765152837944492744 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.416425 | 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 | 5223126096744685830262437977022976041693774066988882832875240461291701487712045242473792971380714610048289257364624573595694834213649358764073881661156369 | PO_5223126096744685830262437 | null | null | null | [
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| 2025-07-01T20:54:06 | 2821499453704635172358772236548549607150138928112541661203471209803809067775131078889231202848868142270279636818563914752533352787432842631834816471960929 | CO_2821499453704635172358772 | 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 | 8923245693051530993668397081178171914878012256566975080145367912579647161104836854164001824566290197552679082523677266912261597526088516272289591085799969 | CO_8923245693051530993668397 | 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 | 8679752940439363514633445632619089466672144578607465473074810069865796788994802752975584057356662970298940132695888474652197025483445991875312120673504156 | CO_8679752940439363514633445 | 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 | 3693125720519059300270384324209744215869789752440413755396498539353557191165408119240464999656739526378765614244064349388650358060316473506277338004036329 | CO_3693125720519059300270384 | 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 | 12548423484571741435372655672953876231712541080103147311131648486445459529638168275716959277028238800058205865680892332893163458223932152953643186640549834 | CO_1254842348457174143537265 | 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 | 1623261450517357708361453086550146693081592851178009975154860730178206051098329127695289764723210306666399076235047764057048902090998826530631314707247252 | CO_1623261450517357708361453 | 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 | 5278688690889510473706608071420007489175035331745252598235308671447499332837622824783020020706590512552993664473611657522980001615414896715107758642162134 | CO_5278688690889510473706608 | 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 | 12173577293604293645883736859292278940508885244529127109971672074943628467066671988674432020089221489027480037110385031582024580602376163629651910811582200 | CO_1217357729360429364588373 | 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 | 1076856310276466266885916092463126424323965556966670947059309693678597534905781453586977201136179372349440929804332957653874385301969329558450088333674562 | CO_1076856310276466266885916 | 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 | 11841253510070066117942027413495909900301814288546885600455808117516735010496524451981319763650429660990543678901030008329153797929827240510532719371963531 | CO_1184125351007006611794202 | 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 | 4351620803594215140392844796135650643655806800176124402333651122428817348733883085750371099209271401219914561301596404203955024812579528814997008487680060 | CO_4351620803594215140392844 | 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 | 9179523108223057597414580478273099827238211120866836504587452911767139132576757061302933240220974226388852889646943390119285716632004736562199118195097472 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.471253 | 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 | 1835160594144065073525219869658389261442527545064659127351849233053602478913314399038119551655657160758379117294257407368264801453739775468884862861840964 | PO_1835160594144065073525219 | null | null | null | [
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| 2025-07-01T20:54:06 | 12419733792596991164549150245645456800848540574999439247430144765591914503797970137833520456947195351967996746776831851623773774256236906654935157189222449 | CO_1241973379259699116454915 | 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 | 12866989697150817520180665629403726074214924249236446654872410380904146299188325381325919889120999749132596947559899444268181655708279815866763257388738376 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.060575 | 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 | 7052506863266460197105352324259344737767622219452350448156851427227043219129936407268583413968344613196185741895347560568398270343486967176621743276409001 | PO_7052506863266460197105352 | null | null | null | [
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| 2025-07-01T20:54:06 | 6245294984868329579312113700666997608950543374698023556700024131310859742571163923497564423154247595491682907173960050484028144036833667193926208203855907 | CO_6245294984868329579312113 | 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 | 6613800511924767481153383925139768199839868031873893100623241885783185384094589266975410478433045872793671574079726729281236665942837814291003296038421521 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.553112 | 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 | 9523406951986440096979433186464466905364998172412960262141988167708043120174945253817323955474943462744260365693037853280783500808819224559407500542127832 | PO_9523406951986440096979433 | null | null | null | [
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| 2025-07-01T20:54:06 | 13379643501524207300483488669900633171715190109469117796695454646128186717476948133716735665461065199548999470131698699117357891404897376233803010510778596 | CO_1337964350152420730048348 | 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 | 2546095972283879053897264549341202408274925968152415976955859122268794672210134533546162761793121049625740004320341143257410318820411120966575816003495158 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.642293 | 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 | 7437023227330918896188833339836216186257296617639116485216720174991389357703776723451500561916428123840205861106573953059226939353668006909489380698844013 | PO_7437023227330918896188833 | null | null | null | [
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| 2025-07-01T20:54:06 | 5748340397004551760355731710736725870608735858084257447762464031005161526079953116884959935678833542673624479241904465000774058894309104588256548701867767 | CO_5748340397004551760355731 | 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 | 8622377245763240465232139259222137884713341311642002325223592483564310426719524945874546770738118348389442481813322568034785905875357210859373938198357011 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.365452 | 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 | 12275666489461718513497660285784379719401992288501608795570348275304659104433603299340672170813511244781331436449651498044673548070180405934986960258565535 | PO_1227566648946171851349766 | null | null | null | [
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| 2025-07-01T20:54:06 | 9355514469115983448017074939840554929611920210842155477036214600326359742733972847603292994667673918469974443925883279602475897260105206760405820089869187 | CO_9355514469115983448017074 | 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 | 7303667779385577668959913705516837864347099031995026966952782118025181113447156480623202880274512070224487875133546810140868034528742884139716162970153456 | CO_7303667779385577668959913 | 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 | 5582307785307718995942685595380835245611048593512137812900940300613801602464411312924459165146557720840838706574683360796215813751383144735149975091275536 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.396078 | 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 | 11755977300948943637617671822956244980536113353946638300773975954116195047326969500489599158009328032312272370908784544883608159052277958421127957036961071 | PO_1175597730094894363761767 | null | null | null | [
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| 2025-07-01T20:54:06 | 12252262973262177267403218988635219817155545509558127397879623858836593017781921046642748853319338512014481309534579033481322479913162919326596535636648524 | CO_1225226297326217726740321 | 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 | 5059425240886619639936650509515052763099034789616071543992545348495280988228262329512861470827709237360599494730231113676003112820050847410127928826360937 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.35623 | 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 | 2236349736645935432173143565012115411651547665590778298113072291539386585250330503307751819378735816149610420714568528659906975471332412409414323210133666 | PO_2236349736645935432173143 | null | null | null | [
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| 2025-07-01T20:54:06 | 967083367215244633263108303489904281571626495392135184083552340741324748807057123985394204776123035756157767601959613619605807845277279835225348070312721 | CO_9670833672152446332631083 | 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 | 6909779386280426477204340038091133547951284949633779229106585136711975433024168917330151115613993252003059918726337536461425467224291882812933455225680410 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.492574 | 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 | 1846574337951951298153538077489820225592618392991317768632210335874575398625575689400927829845024590219135542335919694793746385621525023091503765867652871 | PO_1846574337951951298153538 | null | null | null | [
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| 2025-07-01T20:54:06 | 1581172211264137389142407167271184841209687026248676976821206102291232954278691018777950007305839630303652969302356452025827686462579984346420235726072706 | CO_1581172211264137389142407 | 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 | 3027919218681167822615830290827616835838970507973848295007199394353469614745193396741147484697309635758542377015881030264984416813560007555803188300071427 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.452192 | 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 | 6119657705313040163291089172782731015575223485811291510067623628422236423196361546830969127446926806054726991786876793707269893343415745489225841395648211 | PO_6119657705313040163291089 | null | null | null | [
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| 2025-07-01T20:54:06 | 1989630010751915817979166290582300637863711672472888860367886394801751442677779464841802530875419094177419762704536515313829374959273929159292076336869518 | CO_1989630010751915817979166 | 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 | 12270072883001668253706087469997699387591360308281060653532706375161139379516864981456563957324178284100266079401594792796101964474710479927718083110274335 | CO_1227007288300166825370608 | 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 | 1228383351697877153294279054426562517858675288101773910390978411291185929186901818411447865055492039895581255217813212466261145931898147315376891246953089 | CO_1228383351697877153294279 | 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 | 5633585558784057454858105246980093586532164108617635818619918465109367064347616375206372682938909237865129318154676953860607673490309214601367497111710375 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.121345 | 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 | 1075354695108083392312392796798914750826273320405339630881249204549883302441086460840970741144340305474883902983794655623610107616677120968962819814626357 | PO_1075354695108083392312392 | null | null | null | [
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| 2025-07-01T20:54:06 | 9360029236356234935531003992824923655261556472200226251396859283276980129545643090006133382140830795970195761068539753269403445668935805877429880593159929 | CO_9360029236356234935531003 | 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 | 13332856011183587977315475407618162587965546929717615901209290498820973546514613872002320258564217694053508688239588530893290601107040370151368479255008553 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.536466 | 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 | 5651651029941215536132062366023145681303121037579014094260050862162997726230728658256107593780051189745245477091681156994619402869192591769465023704581800 | PO_5651651029941215536132062 | null | null | null | [
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| 2025-07-01T20:54:06 | 7617724253451122862039093179374158664418852369779957076804374838470438219883387576464690203906705404817421637922101717124392628973262946502467159028091955 | CO_7617724253451122862039093 | 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 | 10742708402475029686759099160889535708304033631811547846142980523399601177518604652958919647836189570685657857780670658001905682770071842848171167209634990 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.28257 | 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 | 4650824553432872756748545601626022850374425226221060233310252842694788055042356770661674224438445182965806408215108936512828431824828303217240101827358061 | PO_4650824553432872756748545 | null | null | null | [
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| 2025-07-01T20:54:06 | 6209051322710650838479846585748065471230577042943702248907274635911650807304684984746725564717188148285478247028524465668177101501283092361501011047596601 | CO_6209051322710650838479846 | 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 | 179512987483802103797193581600555953671235802399764693895126140012195035527339881213656445657948838949880061894395375880796724945312662535288634843402180 | CO_1795129874838021037971935 | 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 | 2177840069200651030493265581930118785917568147536024397980910153190657698908324965507478426961239374196156263554736682293566331634021387696219049746995248 | CO_2177840069200651030493265 | 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 | 2605682931802995787238025196378694036057960769121521580770601989958512169753980332593275103036106387763207856210932769522896882515336532964540898779164470 | CO_2605682931802995787238025 | 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 | 7612623899197500059325397445210428970247608427133488315510551952353927391528524069674485348160307304766889611230020274725495910026909238947456884760837104 | CO_7612623899197500059325397 | 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 | 6813218836816732707137825923844720072222769165949833420648070011030789050792015503558896621135733143929848426920406736964555256702349847222748153376084411 | CO_6813218836816732707137825 | 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 | 7317935838062723735045487454975291049636667489822747324007163570511751836321777556488399228198474660626364672759268198864496421879606658591397780454934999 | CO_7317935838062723735045487 | 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 | 7095130196759888191595684515451347346164919562290946742296922799709648892145893610715926212381432800868271575519651990959686069027945911125579143635706326 | CO_7095130196759888191595684 | 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 | 6352818139257078867830463330879993349580198183767406444052197603573324270795272376147856459334527415149402662626253631004380412716496051638860759465947809 | CO_6352818139257078867830463 | 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 | 7099828322203653294279251454875414295469117396224223124926722593986843712918355717821806379472415061077705566133204357733964706175204559597543354035585269 | CO_7099828322203653294279251 | 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 | 12540634300167114645546469846343723551378520580010795386185806273490176594683357301478074768061440575234045560141636452791404750835366094945403140653418323 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.457851 | 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 | 12642495011217254634500710431905762409278810450575520977106277585418535637611584072650239282384244357150566939507432361510647153606222415765094943968704655 | PO_1264249501121725463450071 | null | null | null | [
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| 2025-07-01T20:54:06 | 3909242328074350929255941079821997246634666015654440177557784444385548338037471161135727222649208165189944523954600218662162137816635266552597058694804688 | CO_3909242328074350929255941 | 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 | 12803098877379306575486750456411205698024689666939924213633831181281048987303783734654700677128002757724759931405225876436454667157425065583396550197670349 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.414595 | 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 | 297165419830172787839810139909746391495232293293408237827608184345816704233364749135470228978110912676492611008296092602247036963914382486411132172669002 | PO_2971654198301727878398101 | null | null | null | [
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| 2025-07-01T20:54:06 | 7251811879860451139613757488398025549935924460515412666220835583386843243876234182466854146173927295797228527667131160230152371995258980097895826272464941 | CO_7251811879860451139613757 | 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 | 3015880077595966358641140030060437553333429522783321315673408341254875110106935114094641881350435746470329905664528636504552784706107425498621442720692100 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.287497 | 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 | 9377437421663443394260596944545999673343989555114708457675202490557985867776286805066952960597594973822151237427540420801509629934819057381364214590616740 | PO_9377437421663443394260596 | null | null | null | [
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| 2025-07-01T20:54:06 | 2407688096470264602760538442949217436392359062320769864524328648937663631265590848492473356513400809265755341901377939738779275028481885227707832283192505 | CO_2407688096470264602760538 | 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 | 2646655969109861520037023328913146681987959927447252680278721876281640568052928231033553331302023629694528577651170643636233672924851387869567462322224705 | CO_2646655969109861520037023 | 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 | 4708798960920795947215853539449356208397111373853107932674244927082703321478299907641271306235271699813054603618316013587406890036766893250128378036627507 | CO_4708798960920795947215853 | 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 | 5368009815467456668942323028647749161493160377271619619945543741792288632281873036968858664814390537041099410836588820411962156442607612709868986521770796 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.198469 | 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 | 12639524673205136219801113306266105283212432422223295996283455976850515061848794337529136639739643307953477409280823298231973638426461962679321361083191041 | PO_1263952467320513621980111 | null | null | null | [
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| 2025-07-01T20:54:06 | 8002765852582925535163763444145918315951940009695370839773218193525416004263453872561553849104712443724342684121520645642709649740151634682724958904519088 | CO_8002765852582925535163763 | 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 | 12614825597011646988494958284483542344305612842761404643804779898577947837929477286953992065627174965736272140920568184167057133848357847146093348399201776 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.532584 | 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 | 93945408346623112542335374677128452973857442662172502277523665031519056076393303635791218464260268003479184474485351969306228211329476364680727921179148 | PO_9394540834662311254233537 | null | null | null | [
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| 2025-07-01T20:54:06 | 10995378078984167941388161010445269984285551931423795687909431625305923400620730040639907925209776328142529906186413213387909959899284281933010602516956811 | CO_1099537807898416794138816 | 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 | 555742685803850242551988223486910906454497277564308470378619777304989279440505949633016494821616269281346432515500790692055763695464567570760350328335741 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.543083 | 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 | 1476767730564847734030756694658395883990027294296289941022826823382450187875867145070939499130861367483974909238086271997787139008127070951584162563768763 | PO_1476767730564847734030756 | null | null | null | [
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| 2025-07-01T20:54:06 | 6854177970366087237029334176667763669530432945182177709351439978514556078273427271238608489299590568652518712752910074985498902726136645501576211182018281 | CO_6854177970366087237029334 | QM-22_Malonaldehyde | [
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| The Malonaldehyde set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 11,145 | 11,145 | 100,305 | 0 | 0 | 0 | 0 | 0 | 11,145 | 4.218227 | 179.201564 | 0 | 2025-07-01T16:54:56 | [
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| [
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| 0 | 3686258853193319840954699519090998123805723504918417198631218231818779810227964135312167572835190171839484375717592028464297009160893919658081431043304142 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.078274 | 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 | 9727479131044083882444559453887768361694580015926633603800509951013037097859063776601201038733475353830355837800420369157895371953080303995840841502419235 | PO_9727479131044083882444559 | null | null | null | [
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| 2025-07-01T20:54:06 | 13244257285769152841884938502737407236474543206438507485599214566056853412585419977703003681143591420546108530067837099029578588574445981290710534215569519 | CO_1324425728576915284188493 | QM-22_Malonaldehyde | [
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| The Malonaldehyde set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 11,145 | 11,145 | 100,305 | 0 | 0 | 0 | 0 | 0 | 11,145 | 4.218227 | 179.201564 | 0 | 2025-07-01T16:54:56 | [
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| The Malonaldehyde set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| The Malonaldehyde set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| The Malonaldehyde set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 2025-07-01T20:54:06 | 2426523441262463519219167037261093811532495151613144546771309872628646487538132131246231224142292369597669094793858608965456121784789642044099795433574832 | CO_2426523441262463519219167 | 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 | 1247489816597275414173887119195151844330743288190296045437962754930146727601339757345372193081404198220663238640024011283006375537287752650526950183834983 | CO_1247489816597275414173887 | 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 | 8083818000730846189950165826595014438276952351141460499046146794352797085025634872400152486565949471001530490520505788817227217666949134354472758985633114 | CO_8083818000730846189950165 | 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 | 5007083218588741831800246428512882304113220195574189286579964147277823873728943082849680129326467867384308420560814601563401040356637295378076916723416188 | CO_5007083218588741831800246 | 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 | 12174109446182191188477694965592327566700220059528596788824775772824009058513933352923132955422894186915496277007689341624681844594720579257213019590089210 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.392804 | 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 | 12905555944985076535425558335572492540971677373399482801808452574888902017969727290887011017289123661914724280088127145201372573613094240048194047976411267 | PO_1290555594498507653542555 | null | null | null | [
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| 2025-07-01T20:54:06 | 6137443897175131341590592886665195422565116094410453441112002112309135015551854686679035125649046463395779185715222898187683372990373175159173064799862096 | CO_6137443897175131341590592 | 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 | 9190725787612435357233520428905827631980163624159906827980743937056192984495979041877022236196518504816029071871403845884236292409165054352137088451467415 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.131706 | 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 | 11219095572842666510635235391490339724233896368534093009432927177029332105878509004851202674761169066829140129357429488856612047074550475801230688558024802 | PO_1121909557284266651063523 | null | null | null | [
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| 2025-07-01T20:54:06 | 7983830154570845510400096861374875066946629483428955950311070294912401283402803895511185708590813836951100037342766785593398171816161809855472274099605553 | CO_7983830154570845510400096 | 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 | 260588837574692243626112847747263812140755903342456724547993363087917520069114520267493750921575630157760088060401935842379798839225972688557955743135433 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.094273 | 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 | 5986602554091960211291888411897896903478759735912500128405641484240621082539410586300196585031270816069634682657738406270401362969373389073497158991842378 | PO_5986602554091960211291888 | null | null | null | [
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| 2025-07-01T20:54:06 | 631678471244567658055344001505828207089276721496403155962805951191322005136544453346505851669799675228075580617332860998094756548673746185548925193362448 | CO_6316784712445676580553440 | 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 | 1757092961870231273461136052966516858728051609540025111984346343314221700746098924540845197438859590422388083980668782397023880692092614058441291506958700 | CO_1757092961870231273461136 | 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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| 2025-07-01T20:54:06 | 11527827354545642810425980979764977088660793054877443334734461349923275180725135723980629523949593539471254914322144818926371662345568500322950490428926248 | CO_1152782735454564281042598 | 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 | 2851144061885906926782338689156449109221814020498927501352498595936144453186397758552258242099339995331823207224527124900675747696375953799291840147688970 | CO_2851144061885906926782338 | 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 | 5138014593681525212989045339211011772861373520528927478319336697849511915937951698938017513430182072840650666736110264138518410899022616260361788035771315 | CO_5138014593681525212989045 | 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 | 8442775193667671274493224535251875330255681953195716113429208389718526497750694337924617885267420034690887417393664797429008231343335575263331485955490510 | CO_8442775193667671274493224 | 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 | 5446895731210970436957104946251177814596137784978772161530560456293909609189156291051785868084953606313991192938279241886483578300131224153010174504836733 | CO_5446895731210970436957104 | 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 | 7415089506699613760578237333269459385990722487569484131590218917164370484011108815473119787065096380424068315095982926369759914198223264169085894564087480 | CO_7415089506699613760578237 | 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 | 3757696903775982238120462187773007205084910711781160615410982156352624606016925643487299260440783808492002284574580774997420445171044522290995572817343385 | CO_3757696903775982238120462 | 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 | 2895439504394832853543945426808013531264162618843274735085206226759827417624584914457445315411650672919720385126813679065680849206257067336613899792247089 | CO_2895439504394832853543945 | 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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| 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 | 4175505496582697035709213275415227529261701131819891578929097557372570590223971617168142371813523252053381466336879869618006085302603775979735383727309616 | CO_4175505496582697035709213 | 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 | 8552659407831301779802862034510256594086258379918098895222408923149131552671035303765440040065046286097995180428026235269713761758383455707333497109572889 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.378531 | 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 | 1781712667512209428971183802625507556775557199203029940669619083617538759765739634770372172657369758451329422805361040216355893343844630688758683365158150 | PO_1781712667512209428971183 | null | null | null | [
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| 2025-07-01T20:54:06 | 12042537591180520376911422365644617561953016592983351340990674962538980827866249704359885347229572344551433418272868012622917461602573221031171924907620566 | CO_1204253759118052037691142 | 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 | 12620112830835870207294518118281185809532591604492173347741983825383180124580112598578162762426165344347829346939009620974623681315267032215048962577239349 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.456534 | 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 | 8794579842784548246790610611234635449959776627927323476807155971157175270922660711706941063422582169132559584823544604420373486152933452843196964872803373 | PO_8794579842784548246790610 | null | null | null | [
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| 2025-07-01T20:54:06 | 5709780299253333629798765599331762670526260481489500986931812705806394970936527075314853819754760218292114132544933721701229022114579526136406672114402677 | CO_5709780299253333629798765 | 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 | 3289430354446362745696860416152773973975912270751057732583626780044907997268754580279979837484152315157568695004811168828513023923332474684232107147337824 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.619566 | 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 | 10177144104737501599468899452813270697022509234908906221893355143959738270428550299009528473558454075717378890206376937754300943663426675993481780642160298 | PO_1017714410473750159946889 | null | null | null | [
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| 2025-07-01T20:54:06 | 6308963096073735301194664337202509568139804913899569591534167583555997005230071551213736513149961594538177277305875898460005829491901459312124032131959144 | CO_6308963096073735301194664 | 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 | 2455050284288916864571755604202341638764983672995552537620756278728267956545333565339194595619174813849739923804699993101329945896942806185013859692587681 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.440318 | 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 | 6499431194289569691055723932679152809900543579618928253562091847092841270462357428450445427863767107040525691572127596408297958640863172027887031290363084 | PO_6499431194289569691055723 | null | null | null | [
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| 2025-07-01T20:54:06 | 8279344237361256235815735998331574281776845763440586389219561361012877156486367813613653735385498361176097813757912104871887642844876785385345727957736364 | CO_8279344237361256235815735 | 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 | 10815871610008539453193206577927654437013367618982167579577784838547484947855020353480185363386456469968062628234137489576270659397191603471554635054727843 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | 0.439556 | 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 | 11131581907594029025315322296137086268112101241954996550037745166071426037601511440349158012440947433841682340293722861134479564674737740723458521191887971 | PO_1113158190759402902531532 | null | null | null | [
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| 2025-07-01T20:54:06 | 7676213599434084259753803205631656717268380006910459570313722774260868663469769376109757335825160750583037079295607971171961013320591279321689666986169225 | CO_7676213599434084259753803 | 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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