chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
list | elements
list | elements_ratios
list | nelements
int32 | nsites
int32 | cell
list | positions
list | pbc
list | dimension_types
list | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
string | atomization_energy
float64 | cauchy_stress
string | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | energy
float64 | formation_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | property_object_metadata
string | property_object_metadata_id
string | property_object_last_modified
timestamp[ns] | property_object_hash
string | property_object_id
string | configuration_metadata
string | configuration_metadata_id
string | configuration_labels
list | configuration_names
list | configuration_dataset_ids
list | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
list | dataset_description
string | dataset_elements
list | dataset_nelements
int32 | dataset_nproperty_objects
int64 | dataset_nconfigurations
int32 | dataset_nsites
int64 | dataset_adsorption_energy_count
int64 | dataset_atomic_forces_count
int64 | dataset_atomization_energy_count
int64 | dataset_cauchy_stress_count
int64 | dataset_electronic_band_gap_count
int64 | dataset_energy_count
int64 | dataset_energy_mean
float64 | dataset_energy_variance
float64 | dataset_formation_energy_count
int64 | dataset_last_modified
timestamp[ns] | dataset_dimension_types
list | dataset_nperiodic_dimensions
list | dataset_publication_year
string | dataset_total_elements_ratios
list | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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"Yong-Chang Han",
"Benjamin C. Shepler",
"Joel M. Bowman"
]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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C2H4O | C2H4O | A4B2C | [
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| [
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| 2025-07-02T18:52:48 | 5788880461423597620298407505991970107576119595014470560078319775461518231068051480691091981632755812111892523183816758034386819260331294496687502136548813 | CO_5788880461423597620298407 | QM-22_Acetaldehyde_singlet | [
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]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
1,
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1,
6,
6,
8
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| [
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| [
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| 0 | 1269548073277951573972246225129138126206712997104843270118511261467396960129832633266861757863377283845798265997674304206776809927709684458219622420150045 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,175.537696 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:51 | 10159192392128940609156461539197021894758035428597007069073392115583070496632487961541522147988638872221758409127064857758148323045121426054916275023187079 | PO_1015919239212894060915646 | null | null | null | [
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| 2025-07-02T18:52:48 | 10949111707822986417258982815190506073746663208135220320586493851950194696494020029987921061897499214499738575092579509126373536748209459245232447831143314 | CO_1094911170782298641725898 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
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1,
6,
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8
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| [
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| [
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| 0 | 9493919341411969162174649297499530910097109331732601358144333084005207790696697381316612053934479583259056999703584942620030488415604391963680697403591774 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,175.794074 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:51 | 1743004050051333934245185461767694543589289354705009143379439924820178902334285283011239010405249317680285874600873132101473976040637432393187532569819336 | PO_1743004050051333934245185 | null | null | null | [
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| 2025-07-02T18:52:48 | 5305688041749753799232871908423397160968889073858517866215870006394777600336338884004819231889578531085506502896381350022885217386702628378322006308461242 | CO_5305688041749753799232871 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
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6,
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| 0 | 3127293981106908669587584012697657516347044870093989737774902749603844909427437999920037795736086311150352476887329529212265626400818857725570345115692496 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,175.710616 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 13151442582498950081037503955524677299320134755284377214326189314313558394424785592868517226605202585868639514329289837509998060184383926597132820161044942 | PO_1315144258249895008103750 | null | null | null | [
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| 2025-07-02T18:52:48 | 10569674677762639710737863848864568633480872553410033468485410103462592427380639165197068625200007498060222735130636507541429109852551503101861532721633163 | CO_1056967467776263971073786 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
"Benjamin C. Shepler",
"Joel M. Bowman"
]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
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8
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| 2025-07-02T18:52:48 | 2516422965238724551394812092205162737355224735909203639049642663146037737206137627844131786893026455095507563325578728316875250430450519504785603775252254 | CO_2516422965238724551394812 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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C2H4O | C2H4O | A4B2C | [
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| 0 | 4916686710919901451967600090867268203142075820262893537781702333861134233336429288313123104950965724961794444739666784693519497180277345980799197664312041 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,175.359655 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 7287693593069595071019170581617479084415805692666847868814103206971160716308916658364962015905132355258211782817740272938767907351024825967922240473646942 | PO_7287693593069595071019170 | null | null | null | [
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| 2025-07-02T18:52:48 | 11445222377735133737689994148718880381123776737599335172794936290799963843474584851724206299192800918922994100589363411978109074255436377256014881986409153 | CO_1144522237773513373768999 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 0 | 2448589026270887418443900417734535964066183531339862596113074446605917438628319249019999923964477962100877399570986538548295955600575560277772597519311459 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,177.765234 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 11090121388374494585905697157637971153672018613238205887561769236966719276265679438903436517469367533657328078756866416312044189077491600464352233159296110 | PO_1109012138837449458590569 | null | null | null | [
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| 2025-07-02T18:52:48 | 2975319267901122952575191581512615415935319583970474811434271836121881179319474340471114223224260059467961585117134500668347301136192032785597266780746643 | CO_2975319267901122952575191 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| [
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| 0 | 9673845145510707866619531185484805875374087167172556832509731214161692853169746997754869014397376930853247036336199689890391889709934585384163489201858071 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,169.724639 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:51 | 1816321116272086808966448750595698462074482114323284130340569677548579424967179828908082652749815521422685209053535772428923708059103534385904006918467106 | PO_1816321116272086808966448 | null | null | null | [
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| [
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| 2025-07-02T18:52:48 | 1774046587056731305193485533885972791643823276232112625244613566968529198542181325531206943810739514009385859707619562798120476358993565990413664055763033 | CO_1774046587056731305193485 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
"Benjamin C. Shepler",
"Joel M. Bowman"
]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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C2H4O | C2H4O | A4B2C | [
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| [
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| [
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| 0 | 7821348412886519623824223650150441662479699294415130088763911877988756885692010461409756982101986154772944978371567212010505297730176208876014156890479490 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,176.70138 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 18219209850651832761319853470977910417806732789983935468485922336234997216858607910203142281717732921373892289603860928924439397363405006601932350266198 | PO_1821920985065183276131985 | null | null | null | [
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| 2025-07-02T18:52:48 | 979696010313602038210532841258506776085759796213073271867658700944583122721102196097900201649022089994447662297499400017320457110397046667345770821487661 | CO_9796960103136020382105328 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
"Benjamin C. Shepler",
"Joel M. Bowman"
]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
1,
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6,
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8
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| [
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| [
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| 0 | 8878605017076288099001777204283001066815623595664324091086071421689036334732552603586314853204984126992526910019980530887845531915137998118765000340387254 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,177.509591 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 5505884948195185587052273005975569521142811712604321005450423186601548734506268457632660379393994793338263072473076697516917838179780948733945739029051827 | PO_5505884948195185587052273 | null | null | null | [
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| [
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| 2025-07-02T18:52:48 | 8275200822385317148244244538021241928694116753531770782681374945047803117485479807351520423875354248079207742289757854721215241250278298041964060994536577 | CO_8275200822385317148244244 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
"Benjamin C. Shepler",
"Joel M. Bowman"
]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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| [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
1,
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1,
6,
6,
8
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| [
"C",
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| [
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| 3 | 7 | [
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| 2025-07-02T18:52:48 | 7563068879133263370656198492045348310757487715160757440518618148831195017242112454973081529516203762802521851560525317302971153389716526661559365475780559 | CO_7563068879133263370656198 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 2025-07-02T18:52:48 | 5908093784635535745200217842937795353635975184322097634503019053446652500934072429227445494740966390622956557225878185677201249218669759529642447674857547 | CO_5908093784635535745200217 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 0 | 9837116549988757678964309632252545181862592015374420989858034885536767511197349894138313531093589570116998654201008215582829835761076144045244719601711817 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,174.556494 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 8508206223054589479219990035705946427270399596767185001140624005204087218731605128518338568571619847143294754632395193573467689459262396689236619765815602 | PO_8508206223054589479219990 | null | null | null | [
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| 2025-07-02T18:52:48 | 9974282373676391217775447695696273101934603020484255950038607344385398400330005034245172328528722165645191841817968000669782910909388419795606399626994935 | CO_9974282373676391217775447 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 0 | 12449443840489440951971462208030347327615432745357039334506432420298139944899409421771341204816978397127289075450619893807738937367696588287956605712721252 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,178.953536 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 4966862133154875163686852449463263046152780230283135634804986558666446224706868808210915349976854747594967022459113322942454465700852941678665042383255454 | PO_4966862133154875163686852 | null | null | null | [
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| 2025-07-02T18:52:48 | 11946634354662876935138353679473358295796576933823390968143953633549075703907451782726371429048993250864512394952598429495227096597319979971525143111640958 | CO_1194663435466287693513835 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
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| [
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| 0 | 2481745009189966158325861230098147286017897466641188937509791738027929211263582866608905380003648014887699341262562912416514839508123926284193781766951975 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,178.019973 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 4561523027518530499571578153080446510057036904354247159519583417175914447064542900232705274595936012617508398952109354150300912320779887170190927125921798 | PO_4561523027518530499571578 | null | null | null | [
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| 2025-07-02T18:52:48 | 5932339143178813787038039382861467207112774165310134390414419075180277558150579596721525106732406614815296312484403768219539581106470970387549911225293747 | CO_5932339143178813787038039 | QM-22_Acetaldehyde_singlet | [
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]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
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| [
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| 2025-07-02T18:52:48 | 13238552171722671179647375595285386956688075927651167216577591132789026766674560025737724749692210130726507122622623167841020092019514469715760737748828941 | CO_1323855217172267117964737 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
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| 2025-07-02T18:52:48 | 1787773056155045297647464460719487021196175329448364446425535645363983578478864311418882143949651434591978088219521276653880999856419274525536745660228252 | CO_1787773056155045297647464 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 2025-07-02T18:52:48 | 2255293941088474877713959243561855299203216836517211473803180533761757724680754087493602963891740771146155772165800472732980307302845670683937246173864807 | CO_2255293941088474877713959 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
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| 0 | 3451397081466742241618376072921156552064035426625829911128002956222196018924159458668141557157726207769551989231910189844035824800180257588764493407820723 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,177.490304 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:51 | 6573866411841926978445608216904954634571741254277691714089079231470654251558739314870574292518929237144066108747492211889781723418016676119593348133385548 | PO_6573866411841926978445608 | null | null | null | [
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| 2025-07-02T18:52:48 | 11217317651391512392154674197180242540593794368622301894814334649079067935693805237399165285389347360247639854394049342214854304290352168953228735354233320 | CO_1121731765139151239215467 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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C2H4O | C2H4O | A4B2C | [
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| 0 | 9368349702251433488691616025480837162391740609894683370221993773331604108431430619748006573670971436640644561910844749260096567463294688742026871724122076 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,175.284919 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 3119516091739878224428178432676756827680218745373191377366851794457510910331395604235520120760086104265651887574010839362495289234471185919211929090928239 | PO_3119516091739878224428178 | null | null | null | [
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| 2025-07-02T18:52:48 | 6811103509764178426412969176836452172915801574752377023386487169637947330809588098966097654337764593381521373593916000809957054765132180845457348490774979 | CO_6811103509764178426412969 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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C2H4O | C2H4O | A4B2C | [
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| [
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| 0 | 2542559773856267206029681908335977720945007581976138867612046774114242206729822991538778799902248925358724811254499922523573734330079981240698879933010062 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,165.315257 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 1084352721373962518334238021428330900274284087906299831391284410497532573645065426815194675883024918097718590901701396178362806279716782042033492564734638 | PO_1084352721373962518334238 | null | null | null | [
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| 2025-07-02T18:52:48 | 5068120137503321776058307697700937674141752775365388949292708935933468373970603808108561113540957464004763400184777990387172122584809464344434154795505517 | CO_5068120137503321776058307 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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C2H4O | C2H4O | A4B2C | [
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| [
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| 2025-07-02T18:52:48 | 9816242183342391649773118924194890182471702678833876089371365060248685592146058375766487472856996225680838501443174269337313319006057987473703245096391622 | CO_9816242183342391649773118 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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C2H4O | C2H4O | A4B2C | [
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| 0 | 5931290052907916259681029202187807910200243929955651735262646214885418091921123962506386995930852978223256196035341253364211510055732373447213772469202993 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,174.943617 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:51 | 470468072711300792728846734687142769737448741054276892568161798797587554974723904210028372512949325409049209755235497612039251203137845269148838804706177 | PO_4704680727113007927288467 | null | null | null | [
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| 2025-07-02T18:52:48 | 3630817607197718594443933189583838410698141803563014686070771532508198124113123614178498380749471913652802777191494400780447580262193858965312316037071730 | CO_3630817607197718594443933 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 0 | 12609454071705741097770850647969368502050892161169603195061771320583795187051165265074781235757576594743020246279884506976211304138313916491874041851222418 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,177.311821 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 10241760820083230924092255754200015584913384582182583850861346132526303228255527495998077585579325365192098207141967568140114343282129342782194232576940050 | PO_1024176082008323092409225 | null | null | null | [
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| 2025-07-02T18:52:48 | 5770287294476227271755850927750488239795666264957205076369142717901575549719009712128726793750563776079766389479283021176086177567686137430697743804249350 | CO_5770287294476227271755850 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 0 | 2570389282398120862133501834702347531241736507710125166826700421106548442377859064302236453371734462005700306659688383527353051876955493816659696062124750 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,177.437922 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 9462806489822560581379741704229157200989393759504100614160326481440046649677776486774762665969580318579875728642124143419589794859529527049184381441885675 | PO_9462806489822560581379741 | null | null | null | [
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| 2025-07-02T18:52:48 | 13271373990607880751179423273952233193713271646826069051948125742724458302996375189038701117271235557911429894644766309438815375072937606574079335653048688 | CO_1327137399060788075117942 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| [
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| [
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| 0 | 13209229580450487250525166512764373972011288195148377891643751382834297159771053880358042575079063410271624361484444381501293306431997950665625993315200066 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,176.206166 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 8778793560591235465370011640148495355669717662487149783813502917961004248510076302271203533986332106162604974337116840977357362081259194087869392178735375 | PO_8778793560591235465370011 | null | null | null | [
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| [
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| 2025-07-02T18:52:48 | 9887126502179059970726529250922498695843132574000221852596913892714695074424973764602388146182543239350480594709368598026802497392519123844265334611630805 | CO_9887126502179059970726529 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
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| [
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| [
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| 0 | 1792586110167435817978118967733873948786300629540330866694843170401600140643620182929264906083978973822354921119656906938772385891481599702484970776853440 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,175.408619 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:51 | 3023150184826445929474953966341179008274438187788713873047984365640357360445349230953138478644806816598437158056888109137027041331616361494040484330043447 | PO_3023150184826445929474953 | null | null | null | [
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| 2025-07-02T18:52:48 | 3622331451642799182292131776358454223282825366694534741124659865299243211899618352835187684282148224636213529668648444542477414297211539608508609479285391 | CO_3622331451642799182292131 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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C2H4O | C2H4O | A4B2C | [
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| [
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| 2025-07-02T18:52:48 | 7726202323348456627979328083380344946103534826776768264656265268000589681695793478320468635460857186431990254475523437869188164906307373710421231526449996 | CO_7726202323348456627979328 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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C2H4O | C2H4O | A4B2C | [
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| 0 | 3957374519724604204100515978747041263533543962088181790366812807387406453075498050657728991153716911745451912709664641583341838686415037991765511389618713 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,175.828072 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 13357360322277066524594382675032567763894483769891595941898050837095431544114955441445663033959680478122127731665327948973153185409526228637519260438130997 | PO_1335736032227706652459438 | null | null | null | [
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| 2025-07-02T18:52:48 | 7077959258143430084659930396643704407345816847640346012858216685879033326525655087738527479175986206303380529879216882438485174237968693598512578950625851 | CO_7077959258143430084659930 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 0 | 9096966303283331784012351949667240874728701061102368647873673632118438738661861245532558004368693306564430754510165010905729457963805331838248450724714346 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,172.528873 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 13099814528920977392888858343700776339607078632847826318744989071921756518275376275430519519968195633284524205932245165270275959101356638325318132041282684 | PO_1309981452892097739288885 | null | null | null | [
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| 2025-07-02T18:52:48 | 5539309090071736954073512586997234908590192307092263716400716427586929331642497456623908591918707352643496956436148796634010509171419980375716419164939328 | CO_5539309090071736954073512 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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"Joel M. Bowman"
]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
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| 0 | 6058016820518072379431585759193845445708013708635651032851757773368271932859079036499116349021380731640686439078290662320329507182409304018106641851261140 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,177.252873 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 11390579875817261162047619013152944204656072565379444058344702279163168126220500382737932382448496526775749660622945737166399764994150695711104191333437572 | PO_1139057987581726116204761 | null | null | null | [
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| [
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| 2025-07-02T18:52:48 | 3409555399932690288370068309226763247591051685661475060711723677458096737831675712991200288386939365281044520544651386474067948505610250917580296337557976 | CO_3409555399932690288370068 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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"Joel M. Bowman"
]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
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| [
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| [
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| 0 | 5407851107704813552411749333021708599063632116078725269210468899538652368497783510943115414090660527333275169809115819825020922556704558531288804378681442 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,176.92112 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:51 | 12480166552839700281459873580700681260826712762597805935187312685814744604132203589306469144451118090437815811561243140569617605315498783275423881995490803 | PO_1248016655283970028145987 | null | null | null | [
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| [
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| 2025-07-02T18:52:48 | 6338158218111566490859052585042421221924490238450184332910907509114401371026173917244900710022283975030415824262655394526619198769051865233294002109168455 | CO_6338158218111566490859052 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
"Benjamin C. Shepler",
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]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
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6,
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| [
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| 0 | 13047708100493108549154316759603370755110210309624459372673445521368691442199600246166547905134066109993246846147495071090633353122629719088046798847003226 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,176.81351 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:51 | 7606923850296183191819953352583877658574259589098971891468705575912250723955905279120488494807260198130651976754926128248285571962503173744409795229782593 | PO_7606923850296183191819953 | null | null | null | [
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| 2025-07-02T18:52:48 | 7247573597901810690807345063006020913160574447860291858605231142884804836101146542020240799704023526113728739133115005941835221134848155930005853601607513 | CO_7247573597901810690807345 | QM-22_Acetaldehyde_singlet | [
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]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
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6,
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8
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| [
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| [
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| 2025-07-02T18:52:48 | 3317589641681399734669633600173725616736485359664080813830186100443344449188819249983790553330123901121483632471740349203589768480996074702652134124983813 | CO_3317589641681399734669633 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 2025-07-02T18:52:48 | 5003700662709498662193850636746311414764084452985333149240504354718433956508376304097459090117729935061819206980406837371992526877028122164025785933627140 | CO_5003700662709498662193850 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 0 | 120819539374677419124898984642541423694496595434780669635012291809545121750688153740932447820442529424175300847220480563333915742242341069498426597800371 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,175.106711 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:51 | 8432044382624963782966383887271396370804415288344999292167807813813185669880757504946066982565187390964114245737828308689786284611988040128669162582764989 | PO_8432044382624963782966383 | null | null | null | [
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| 2025-07-02T18:52:48 | 6081635917728528396335688261968611407415603593732573583039869283295102703477154805274738173581369035568294114739125743851590818177802138866563702578433938 | CO_6081635917728528396335688 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 0 | 8223679293935448489884185384236838306825557281604452906179277100827560403024305978596314367912138319894471824456153577384916022973886680646258949321272143 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,176.040399 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 9808181844987794101023889417086606895683496066509493623875334041463086645854809500608431930580332373415676968625486114318077113330446797767327140106261156 | PO_9808181844987794101023889 | null | null | null | [
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| 2025-07-02T18:52:48 | 211860741681946233708838520864815601772580031263625093941240489635007463154935372582938925608253455479215163627546431009631865199252780082609407713666820 | CO_2118607416819462337088385 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
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| [
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| 0 | 10519128792039679621070785234398795182234787797532685386825986262649373958356546379353636719390070624278999640750484467750923599297008983983233764068409096 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,174.721063 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 8090448316553512437096069706765891939950089607303613453153423068230024887015334779436945353945387322867601812795753149816358648408864984581392634924714163 | PO_8090448316553512437096069 | null | null | null | [
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| 2025-07-02T18:52:48 | 4799483996314054337146108651647382015735896198025922541364989443563706517521869378501402275653499210695795702543550606947257812328319035958252140522964111 | CO_4799483996314054337146108 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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C2H4O | C2H4O | A4B2C | [
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| [
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| 2025-07-02T18:52:48 | 7850988858265097267427927273402882349647148255611058339466948791440119818367765884821162751773896555506648228967184582294951008065660516782829883636958878 | CO_7850988858265097267427927 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 2025-07-02T18:52:48 | 2815268514227362201907266203449106998132105414665980800024451688040079335007583441714225527334755536568818305934310440171858255558629838301959215165446142 | CO_2815268514227362201907266 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 2025-07-02T18:52:48 | 3611121437068172805856888179019386208595109442683323507591465027204708265038696429166434274500930143782410289974882480773182538360524214025391371599125822 | CO_3611121437068172805856888 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 2025-07-02T18:52:48 | 1898682978296830790928437130158661829917990081191935761247262060109911411582723537292939965625988399485705058947108874858561965625896122580321821898975321 | CO_1898682978296830790928437 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 0 | 4553607003766983530216020625295829396191263401991106279364753023696482849552797593099168356662829016788329526650922280403686000171373886408557828644940900 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,162.749371 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:51 | 3426138219075257016850062873856342709535455705816912718507870403430884453123980368341499044833158082701527423214239889692905662219416631419489607620649457 | PO_3426138219075257016850062 | null | null | null | [
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| 2025-07-02T18:52:48 | 5415708244400238813982347302746606214697863233694926479601987153806488018186761115372918520620288206666298059024284748382242206691683058442035983335143849 | CO_5415708244400238813982347 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 2025-07-02T18:52:48 | 4869364331383220702466610941282699584046251381125082473629879626774016495118293632909778208034428092059864077172968819311692121946269208473339811885737063 | CO_4869364331383220702466610 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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C2H4O | C2H4O | A4B2C | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 2025-07-02T18:52:48 | 1517998702568905623019907430715162492612882174251590528419703757141329610627326384833734220670599296769086670237232286006701027100296317829552208441397507 | CO_1517998702568905623019907 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 0 | 11554251229592189588551515137675530632177000976166960060386994337683349199745869946939286341660819132307310171419518440992076474888483882372252404650356198 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,175.957119 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 4592120506190057868973652073667087063605263304003146439589337820349817890491404630582695146961061628028335597612964531149367590786404931401910761851606954 | PO_4592120506190057868973652 | null | null | null | [
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| 2025-07-02T18:52:48 | 12827882392608536178396703826679291746990109810148363797635424187829597530732616476572204401086272934450227946746926121209047028284468760451179930885996725 | CO_1282788239260853617839670 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 0 | 13376546666806873208082981327369917159777493530978771185423515455173870594665481819422790186301076572349200800000601733677973166170552776369247339201487982 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,173.268468 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 11250296758873130135383539669454032175242909323951382665902372600843684335627623891286462380537050215984248648362154952844707736010862623522484303358124470 | PO_1125029675887313013538353 | null | null | null | [
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| 2025-07-02T18:52:48 | 1158498736043558379828376887664622710732212553215716616676011973501712197659350127339529924296856929184090282140210599817423406824440499103729977879420164 | CO_1158498736043558379828376 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 0 | 1294354138714759055660868660027242640961826054633080744703506112255815339424006625388220417902151550004250533844976574104061442928082319745269845335735977 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,173.670571 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 66344727777570185051331686604677812293131866938532952355574147075715690972836694846581872704619398499907090936711496224966845958078237726302565859592220 | PO_6634472777757018505133168 | null | null | null | [
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| 2025-07-02T18:52:48 | 2705565215572373464004408951011943552062972565835869921856229175582041819121543897834076671915071876326125759640626969680952965417189315067204908918190079 | CO_2705565215572373464004408 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 2025-07-02T18:52:48 | 10434600568564585344163931951236895882921245165342660918640195065880826598439873606383145198677254702207081960395699956149847446137558203345440733136044819 | CO_1043460056856458534416393 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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"QM-22_Acetaldehyde_singlet_20266"
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| 2025-07-02T18:52:48 | 2897708689113868225902004599801337792591675808727595178089283726975936019356200042579608612896461577274205872528857814171195116789111291381475459505004613 | CO_2897708689113868225902004 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
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| [
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| [
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| 0 | 906131950274966114731781521709837517607981965276011352935840692416446774698567428669641114851659054105244014175599270494941645664146535718974307238067732 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,177.579745 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 8223319873839131818123642026225102422612000717505713370937795723731270034824853985759827166052891071916725357951623245683939782770619913387313695599563619 | PO_8223319873839131818123642 | null | null | null | [
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| 2025-07-02T18:52:48 | 4515904914229985866215341821235488948436572573430684453967515583265128958694759932956599756468429665303385447307719138720722092284342093984341538842288564 | CO_4515904914229985866215341 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
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| [
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| [
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| 0 | 7892393317606798258387404662864667739515994357824303421057014989640532433712336298273746107772743071844168493911363539314397967741492133044124835913588582 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,176.851562 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:51 | 8216553067120810345575215960048263236664392399833537859548852781540221157239040631761958241979022091538861587081670802999837036976058276712366629564209195 | PO_8216553067120810345575215 | null | null | null | [
"QM-22_Acetaldehyde_singlet_20078"
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| [
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| 2025-07-02T18:52:48 | 4724940213954045073577732339352346894237953338319126858363717798548120315203290753421373567154859891085579582073522259253393993147744367528272012734104282 | CO_4724940213954045073577732 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
"Benjamin C. Shepler",
"Joel M. Bowman"
]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
1,
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6,
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8
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| [
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| [
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| 3 | 7 | [
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| 0 | 5215111686713546459014627186600493510052191103894576273510824409983302052779447599848146375141484773964836024312884586756408552303654764236154886257401669 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,177.465438 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:51 | 12655102291013645025273927233787307800834187740322754100509629893666698263680488496111349397311466555924754270817741042288247363674420682279967294944903627 | PO_1265510229101364502527392 | null | null | null | [
"QM-22_Acetaldehyde_singlet_20084"
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| [
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| 2025-07-02T18:52:48 | 1902235310069822801440086112292490672447550313610338452931406667907468856106975857399626087728269600237463662787306397136679780214659025699049342869163496 | CO_1902235310069822801440086 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
"Benjamin C. Shepler",
"Joel M. Bowman"
]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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]
| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
1,
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6,
6,
8
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| [
"C",
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| [
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| 3 | 7 | [
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| 0 | 4300056938992558275088308222689022585513894367654529261506115246987416900451665083025135807881357674420648756215938770015876024246026600153172710659644309 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,173.655427 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:51 | 3556877355067678723851437691952768635179405707878537038412607816242594205984947175967019319511276313923942779455972152108977928563568925963194919277106199 | PO_3556877355067678723851437 | null | null | null | [
"QM-22_Acetaldehyde_singlet_20222"
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| [
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| 2025-07-02T18:52:48 | 8460775349374983032313916272497013262891095565286208913254097344119865915376208550671819861158787855849891249834709191779364280647454080909312385256597684 | CO_8460775349374983032313916 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
"Benjamin C. Shepler",
"Joel M. Bowman"
]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
"H",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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| [
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| 2025 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
1,
1,
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1,
6,
6,
8
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| [
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| [
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| 3 | 7 | [
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[
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| 0 | 7228170051182316114103841784749699041159085630230338913096927487395752520885030775864568604522563130389441736558382874801849910516120314817072469118242974 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,178.077027 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 2483100782762959065059208089120196851922981068282998904811338612254541624390644848679067158836409626697838192660593893743885776996339243163727556188334407 | PO_2483100782762959065059208 | null | null | null | [
"QM-22_Acetaldehyde_singlet_20445"
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| [
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| 2025-07-02T18:52:48 | 5105435390040948517851348022903508979605692416235779050258527220164921432826611863875862199706057070067872175471874389445572578665755584121470131939385207 | CO_5105435390040948517851348 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
"Benjamin C. Shepler",
"Joel M. Bowman"
]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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| [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
1,
1,
1,
1,
6,
6,
8
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| [
"C",
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| [
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| 3 | 7 | [
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| 2025-07-02T18:52:48 | 11154967374350547715649276920921277857211636146907160428383409440837962557199084113383942480504299384930298542610807095860304781131215520321655424914166791 | CO_1115496737435054771564927 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 2025-07-02T18:52:48 | 1532801507877588012175900115790935997542933395617430279878597170877809912673789539443323179940021291817122247982566965404198793798558745842844036186064950 | CO_1532801507877588012175900 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 0 | 11116299235915397423407542150963909375091279303374890166505757648541465823602178844041634582556221254493190643288229259365585270729077080657360819695452991 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,176.940435 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:51 | 8056465637620510919569701580419685887243059808044697238626187572011795619804558518499904456788707856895987427253964441030722566482932888342236336686619682 | PO_8056465637620510919569701 | null | null | null | [
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| 2025-07-02T18:52:48 | 6172171050518978805911449564025596866007155710386124596089716403895318205149893751373107466591448879973153071746299744645298731446430695328653209746170123 | CO_6172171050518978805911449 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 0 | 12227512181672316051997084567934429531443074020769980192153941146692665036764137060112811324711331038936838563589115781440855911251023745963513544999559365 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,176.416501 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 13264006563161021782563046442629489962116378710493086217759892549626032079445320164768418048104552072090244613744740184568577546629409468371968086010203724 | PO_1326400656316102178256304 | null | null | null | [
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| 2025-07-02T18:52:48 | 12118721561804014930684203584472568980089086275084690850263344225433888702047174860514615356891587838402748808239892882276790015073709839444851549299176184 | CO_1211872156180401493068420 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
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| [
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| 0 | 868631837878015607837882360997237188742684495204620264497229052367012886575426842243661806740828604213057109398500214367862325265470277913652514364776499 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,177.029949 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 5954498547433394252172187756360549007568708293426885377213525356681549606418231377408100454901650011724485150929706824231997246513692514586571087024300964 | PO_5954498547433394252172187 | null | null | null | [
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| 2025-07-02T18:52:48 | 8736995635340859355533523717783251064224850947107597231604586223483343115977108930264853656774096612530307525515671943442748458018169240167124067424829892 | CO_8736995635340859355533523 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
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| [
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| [
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| 2025-07-02T18:52:48 | 3158980248791116755058332995674491948589181624125175638818694914743919604243681519133460589625537084319586487333900960586478556434453722437556830955505957 | CO_3158980248791116755058332 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
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| 2025-07-02T18:52:48 | 7111552723607154512156925663629189615931218058250840596449314428917397156993173552468786246758714030769976718309634281235226186577888517676170630407122655 | CO_7111552723607154512156925 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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C2H4O | C2H4O | A4B2C | [
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| 0 | 9026927413976067072979315818475160698381894412522977258450099567428967051557943581098054127788803450341982359185332975439666522805643523693404146886175069 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,176.138885 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 11738258583347710072355812284253192088435759589571916191196246946015728427808726996166669918371048498964312814105372130424822214707061842030746080209554284 | PO_1173825858334771007235581 | null | null | null | [
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| 2025-07-02T18:52:48 | 3332433240466676532972385503118865832040008049953578683563946519660298667140938018557617502710570069207616414249994833868508220517111510081578213000865131 | CO_3332433240466676532972385 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
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| 0 | 12965978643709661934656806341293807888628855302040732873724274290272967166570230189139377226455499357062449235414271654287416658440077891252296030752159802 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,173.216385 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 2298674767870172435510256103441917789917609826928067852021767415918908406053389875784527922143953517786919943620255815781532849146984183905518796444633165 | PO_2298674767870172435510256 | null | null | null | [
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| 2025-07-02T18:52:48 | 1196279503655884003247604822076344943244314868566309761918288091874089586397084831990396117510542735231404317860275240396804914433733238246537080587011442 | CO_1196279503655884003247604 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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C2H4O | C2H4O | A4B2C | [
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| [
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| 0 | 397702700276326885405075236423460166826778225361301347946338552108688681303405541265170772000925969324725592244485263248794962410817363472187776926693510 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,176.162333 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 7256040517432911030986951218186713775905775260781465972881496676522505846752731086674881273545580966896122090647618703909536461456427836003193727589534259 | PO_7256040517432911030986951 | null | null | null | [
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| 2025-07-02T18:52:48 | 78674008543728031691212407583990618698622451925013777540449579333913944583210583928379869316818633679067427041193162899583035259261128679260114777350082 | CO_7867400854372803169121240 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
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| [
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| 0 | 3241116503772380395983125930847240057546993070266102002341967693642991931567081442302288148450331526574809314709727363763766050922746872520748996106111191 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,178.112873 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:51 | 6635237170415889885770442412176365545252929467665592195477886928891487822037847819724899332782397652404465561095457266196012310349830275025536139448775583 | PO_6635237170415889885770442 | null | null | null | [
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| 2025-07-02T18:52:48 | 1815474824017759959992352766620130768711915490844196480863960497286506455166921060163069867003222733328761145610772083186814543284662014112068007284958457 | CO_1815474824017759959992352 | QM-22_Acetaldehyde_singlet | [
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]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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C2H4O | C2H4O | A4B2C | [
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8
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| [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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C2H4O | C2H4O | A4B2C | [
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| 0 | 5347720814478175662757548715316053779172023475392382939622983628026815903652830067018730342103577934059622422309389823511034302116987782643370255557760063 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,175.893077 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 11283572374534605510592915374023759215528957626462659953401444073959765282792754710745106183477471074601831324715652201545614162713142407100622507680163465 | PO_1128357237453460551059291 | null | null | null | [
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| 2025-07-02T18:52:48 | 8002443326444638784759682467330479441905260503647101327361931174348790745125992863177317279485799409432063212840998286224708235118822040589634446021336209 | CO_8002443326444638784759682 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 0 | 6259971991590205699358359967939618550000763400606762532835441328308529055856365732910736060482905745576502270613045179313821264553785530256509286281661222 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,176.433318 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 8035564823043496259883313718825876131380482151246146811722612402425429447393653194878215954320304388216652424203168676158212946727467880874442987195753751 | PO_8035564823043496259883313 | null | null | null | [
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| [
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| 2025-07-02T18:52:48 | 12675652203367445592337087016756894325178178422917452580556421825321995744627480513675482617528986419883445407955219328280953300250093238441971771889174400 | CO_1267565220336744559233708 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
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| [
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| 0 | 5541785155356414877961545662976515880232848075940732828895463074206933548032332860823639169911884951049318398497425640000272732265213320182231476507249743 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,174.726266 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 4086152433996420638643395005967808314794628364763972661720104127365799736005083798905038925221591240728399394635478000430573664037600911459804069981183501 | PO_4086152433996420638643395 | null | null | null | [
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| 2025-07-02T18:52:48 | 11252237797209450482235842864102910740650901645914013955770709900829937819358647448745080655419145925823951408469790118340889994507050120999595279184695698 | CO_1125223779720945048223584 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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C2H4O | C2H4O | A4B2C | [
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| [
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| [
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| 0 | 3991206102043692947688662799345603904033922824820496844849461797038661003928746003133124917545823488203089643396112278767738902389484367241057416175592888 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,177.180959 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 1147034193987947243466723314678709597505713623496039161319415617327709599375341503494795911631173888671280616495608808563342305247971372470801891032042303 | PO_1147034193987947243466723 | null | null | null | [
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| [
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| 2025-07-02T18:52:48 | 3102278395526674788069048487675129278952011677446385678952538077170873383878120522732311141406320023610978939174096422530967068475630451558364988011663488 | CO_3102278395526674788069048 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
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6,
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| [
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| [
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| 3 | 7 | [
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| 0 | 217906961683054315058558129918153881791626250616095613797180912926776819541617965807630596711318215170022235683676330045752375052282184066346511467483816 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,177.194859 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 12061984435737994522090553158767867973043429335498996591951981619124628486897485229965076816657070682571289193679202466507206794304396931083291724440594792 | PO_1206198443573799452209055 | null | null | null | [
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| [
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| 2025-07-02T18:52:48 | 7234145378951633285716532210978034022438072122988088756429950464202416011250263730432820254159322084930034032107402401147410991613132694720935907918413970 | CO_7234145378951633285716532 | QM-22_Acetaldehyde_singlet | [
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"Benjamin C. Shepler",
"Joel M. Bowman"
]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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| [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
1,
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6,
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8
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| [
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| [
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| 2025-07-02T18:52:48 | 8236285757554966054416267926110715031022974754764181917485556422298115038145101102244809269902815263155047260664412321112209281481940111620055478287952880 | CO_8236285757554966054416267 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 2025-07-02T18:52:48 | 7751825852975416352601995811750533059776619858186662356972070888915989733939743944632578320660972970960992628785607597978739544860304987519084904418826947 | CO_7751825852975416352601995 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 0 | 3087261866622054358910161499456070972422957589277434511446579820390862051856023420461585236395191167196030313123391668168279345482194847642013106190342258 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,167.776519 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:51 | 476894919542662895866828483450100949082115788283595337020894786416020503793742128633948967110336563221902288117954416145571641481506231925134596612187070 | PO_4768949195426628958668284 | null | null | null | [
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| 2025-07-02T18:52:48 | 7249297677571914258180280768900442152099561143587132977675124955150195084586014256835025558251969859725770125706115075281896984695911329631985471010954797 | CO_7249297677571914258180280 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 0 | 494964719506947017157656342166566126833764255134836405472933279590054006190590217857213917239343233194026738633382446928612812234242678359000558140482616 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,177.186954 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 10659556042355462685190999375915780191404664778245709786871285332277294334443981738587159738734946604871035336708949177800184165380886773027248718214779674 | PO_1065955604235546268519099 | null | null | null | [
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| 2025-07-02T18:52:48 | 6259742006768819173787184235972924896989441155159828584397689642396829767671392711403968975689626027683833556148214740375019223857408463707114595582171492 | CO_6259742006768819173787184 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 0 | 2881416398673514929010876476006725366867555655537705147278220023574194379596751551035827086392204089585357453917416807067182933965768039941487587390132534 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,177.2521 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 472933831099928725257522963231370458378451070047856280449045074637845101801477384105028501101700139479778545515378203597578569241303673351278657744306832 | PO_4729338310999287252575229 | null | null | null | [
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| 2025-07-02T18:52:48 | 12312472066626003951444195291251748131759556421278792586420800336542299861059048503269128714828633048849172269920450979354846828603860109639870880513283210 | CO_1231247206662600395144419 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 2025-07-02T18:52:48 | 12928435708227381650414163050595647786287209416895941152014765265382006875333565744687408180691195922531923848525162172677798602050896635172462113632533775 | CO_1292843570822738165041416 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 2025-07-02T18:52:48 | 8022667834097110163904335205166335203314671289441816346299908386566457112547347339760520978279837099218074198035451389754048401117166110148743569374562238 | CO_8022667834097110163904335 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 2025-07-02T18:52:48 | 13252410568115137362615327140758502561856819675816818156750714099797851303091280586716724957532897952100059909613766347145806801870213438511447561697017194 | CO_1325241056811513736261532 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 2025-07-02T18:52:48 | 39092686394627289682355797151664751036735690157544289629188115240415446824209611325809250605214970547281367555496755744870837844824261438797542065881738 | CO_3909268639462728968235579 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 2025-07-02T18:52:48 | 10461983545336386670570608706197236761712739763177998518060582709490803791329024049355423912440837366985568622034184268166811235857736949532344859290046868 | CO_1046198354533638667057060 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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| 2025-07-02T18:52:48 | 5754745053870868880021536096611067330630935714957325513833355462923341384483116483691254329258754309182068413704204036410302007813090267979601351954035987 | CO_5754745053870868880021536 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 2025-07-02T18:52:48 | 12193995112660649327532652365349972772726311344014291663966473625852537310254021904859434565609672604577399968828201989449916051108071488071032294796584455 | CO_1219399511266064932753265 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 2025-07-02T18:52:48 | 9662656797559778390093427794527700199096280911929648981926890227754017791389675761627528960170693840710477875707020186563929930384926181028422741371183476 | CO_9662656797559778390093427 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 2025-07-02T18:52:48 | 12481355527639585312628416965509506604873514161895118312544622488035917178438014756446098247668459117797945312984906413319810317377592739726947693368807109 | CO_1248135552763958531262841 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
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| 2025-07-02T18:52:48 | 4353338306709699643285104435039120981567666883970736985781149648202393121717349641077353325435119872710774918261214041122625146453259026275460119078740726 | CO_4353338306709699643285104 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 2025-07-02T18:52:48 | 11065407850565263362845654800306335491791714310850510961544863385534144587430878270314022018499119172096994656371863817439443168750837455151383586346084177 | CO_1106540785056526336284565 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 0 | 13129615917327566227645514550332581645627617594942846034325190321977840104566888121366165959008993890329547277957690027901774037500251285897395030026321232 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,175.44019 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:51 | 3420021498022464781426975743810129292196285887114657922667313929078959122985916740898893212668052441957056400821565370274207309456601819412677126565524179 | PO_3420021498022464781426975 | null | null | null | [
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| 2025-07-02T18:52:48 | 11363742937909411894845817463384023239612025020605751062954706332885980192861265315421535002991458053852812378656319782501678725747511637505950608373674555 | CO_1136374293790941189484581 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 0 | 2896121281226577664840961597101372855637444413652683041805255460016681754626222306042926198293114170208243129112028160934824093474630168795321695529208011 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,169.860748 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:51 | 4076874514005556668005430199763140690009399761363979411968188274567532770555376626109346048535507977695911260532037048821578014399163055324675240508160596 | PO_4076874514005556668005430 | null | null | null | [
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| 2025-07-02T18:52:48 | 11527413343045273416200933227369058426904213492122430635730690628295280666663807683148579399566634536787713969945233268051157733986291605785825069903299175 | CO_1152741334304527341620093 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| [
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| 0 | 8887536593675791817673557937954129668130078860812345544595684789708057576761292216092440039336303693038351917859060551755301308369389094535223630753676690 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,174.914844 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 1700546186545884013273208924611956192871679603580095413259860469892694253932981610098972435038051242602895770843714198143083860505377539655781540595411022 | PO_1700546186545884013273208 | null | null | null | [
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| 2025-07-02T18:52:48 | 7900488128896078812279842026925042437331725783982574692848812984295677713192122142852457411609535893205688575101339827107832370363325767731656242839795503 | CO_7900488128896078812279842 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| 2025-07-02T18:52:48 | 13010369352509328584763457742362848219548786283751364427548046348546675040561390709338563277478870009620592637675050268298622979962704890132924791639950789 | CO_1301036935250932858476345 | QM-22_Acetaldehyde_singlet | [
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| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
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| [
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| 0 | 1460624824535321765866087826198040904842322058323700024153556001373630433920791328971076908659968589597518972499973793524422823803903517226606669452149124 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,176.789643 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 9016665407300299838473926435146329763866048832546695124033246238487482522559459394960495831345796949999111934984531727817232555699052189472011549227117454 | PO_9016665407300299838473926 | null | null | null | [
"QM-22_Acetaldehyde_singlet_20528"
]
| [
"DS_82ubxqu96yz7_0"
]
| 2025-07-02T18:52:48 | 5272420275531304922459520595884103532006451145849954835776436433886684631170536805256372794896336243502424465400912141946374703865390623603199355877636085 | CO_5272420275531304922459520 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
"Benjamin C. Shepler",
"Joel M. Bowman"
]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
0,
0,
0
]
]
| [
0
]
| 2025 | [
0.2857142857142857,
0.5714285714285714,
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]
| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
1,
1,
1,
1,
6,
6,
8
]
| [
"C",
"H",
"O"
]
| [
0.2857142857142857,
0.5714285714285714,
0.14285714285714285
]
| 3 | 7 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-0.25194118,
0.94783195,
-2.00973177
],
[
-1.05235583,
-0.41865762,
-1.4242868
],
[
0.84484724,
-0.11543993,
-1.98035712
],
[
0.02483184,
0.97327164,
0.0151491
],
[
0.15049927,
0.31978417,
-1.22408133
],
[
-0.08397116,
-0.90360863,
0.13982057
],
[
0.06564938,
0.0959486,
0.83654827
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 11666620837942716044352644370366122303361872891004921196228487212525825635399347830316325249678580500284366998404575297973007913642286655589014535473730099 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,171.821968 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:51 | 9222954409186374722105294935694287988535868444617747828426125543371957087108923119247306467113878651544948109448869186077829677252320917937077980647724236 | PO_9222954409186374722105294 | null | null | null | [
"QM-22_Acetaldehyde_singlet_20153"
]
| [
"DS_82ubxqu96yz7_0"
]
| 2025-07-02T18:52:48 | 4709300910605606397226975501011120134536874002666017974110458335628344709225728087006569426614504626658106944903362119112967045532977744871242947562040780 | CO_4709300910605606397226975 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
"Benjamin C. Shepler",
"Joel M. Bowman"
]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
0,
0,
0
]
]
| [
0
]
| 2025 | [
0.2857142857142857,
0.5714285714285714,
0.14285714285714285
]
| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
C2H4O | C2H4O | A4B2C | [
1,
1,
1,
1,
6,
6,
8
]
| [
"C",
"H",
"O"
]
| [
0.2857142857142857,
0.5714285714285714,
0.14285714285714285
]
| 3 | 7 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
-2.31162719,
1.46825835,
-0.87084008
],
[
-0.5053939,
2.37130611,
-0.01148261
],
[
-0.43001602,
0.77037346,
-0.34174709
],
[
-1.8225144,
0.95618992,
0.37631145
],
[
-1.32969456,
1.50044996,
-0.32369132
],
[
0.29989786,
-0.62896833,
-0.35751791
],
[
0.07334231,
-1.75648107,
0.42682812
]
]
| [
false,
false,
false
]
| [
0,
0,
0
]
| 0 | 3924860252954510805773254647743256146018798171321957759825506560417485506410869834845097774653483359165080958150935577211273672693089447544089292659900029 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | -4,174.933062 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "3298865320701900646116854046446522328358935365996913347505492349394412041641723106001264461418986636254632447594665627241065298762840080195532677025301447", "id": "MD_3298865320701900646116854"} | MD_3298865320701900646116854 | 2025-07-02T18:52:52 | 12301398796422778848930787833920293631074579570819256603054490508478604954329905661647104301203119423466889395500681491929182720545761921480884773479827775 | PO_1230139879642277884893078 | null | null | null | [
"QM-22_Acetaldehyde_singlet_20358"
]
| [
"DS_82ubxqu96yz7_0"
]
| 2025-07-02T18:52:48 | 2631179555249561408154830775631793897740059184115593453660622620407353672073402987497446190079889248974288082442473721713835788900763843643908133231657745 | CO_2631179555249561408154830 | QM-22_Acetaldehyde_singlet | [
"Yong-Chang Han",
"Benjamin C. Shepler",
"Joel M. Bowman"
]
| The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 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 | 202,518 | 202,518 | 1,417,626 | 0 | 0 | 0 | 0 | 0 | 202,518 | -4,173.577071 | 12.653441 | 0 | 2025-07-02T14:59:08 | [
[
0,
0,
0
]
]
| [
0
]
| 2025 | [
0.2857142857142857,
0.5714285714285714,
0.14285714285714285
]
| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/jz200719x', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 12779340207391977536753931536093450709794377122922286582601298402185383206258315757821808138737976683823021556879274789745471325907229907489597337093805700 | DS_82ubxqu96yz7_0 | QM-22_Acetaldehyde_singlet__Han-Shepler-Bowman__DS_82ubxqu96yz7_0 |
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