Dataset Viewer
chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
list | elements
list | elements_ratios
list | nelements
int32 | nsites
int32 | cell
list | positions
list | pbc
list | dimension_types
list | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
string | atomization_energy
float64 | cauchy_stress
string | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | energy
float64 | formation_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | property_object_metadata
string | property_object_metadata_id
string | property_object_last_modified
timestamp[ns] | property_object_hash
string | property_object_id
string | configuration_metadata
string | configuration_metadata_id
string | configuration_labels
list | configuration_names
list | configuration_dataset_ids
list | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
list | dataset_description
string | dataset_elements
list | dataset_nelements
int32 | dataset_nproperty_objects
int64 | dataset_nconfigurations
int32 | dataset_nsites
int64 | dataset_adsorption_energy_count
int64 | dataset_atomic_forces_count
int64 | dataset_atomization_energy_count
int64 | dataset_cauchy_stress_count
int64 | dataset_electronic_band_gap_count
int64 | dataset_energy_count
int64 | dataset_energy_mean
float64 | dataset_energy_variance
float64 | dataset_formation_energy_count
int64 | dataset_last_modified
timestamp[ns] | dataset_dimension_types
list | dataset_nperiodic_dimensions
list | dataset_publication_year
string | dataset_total_elements_ratios
list | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C2H4O2 | CH2O | A2BC | [
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| 2025-07-02T15:45:15 | 12618712514742740329023209611377506788353729299749369864559150801552822029900315077485477741293828739289709760287312340339231348108428547434846891944613658 | CO_1261871251474274032902320 | QM-22_n-syn-CH3CHOO | [
"Nathanael M. Kidwell",
"Hongwei Li",
"Xiaohong Wang",
"Joel M. Bowman",
"Marsha I. Lester"
]
| The n-syn-CH3CHOO 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 | 159,474 | 159,474 | 1,275,792 | 0 | 0 | 0 | 0 | 0 | 159,474 | -6,219.69461 | 0.821868 | 0 | 2025-07-02T11:46:39 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1038/nchem.2488', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 10147068013165420385181457534214576201634463517521396129219899872771782085439395827104874950387770025224192980914389373771566166389306887261333571951140916 | DS_gn4qyaj4yn1x_0 | QM-22_n-syn-CH3CHOO__Kidwell-Li-Wang-Bowman-Lester__DS_gn4qyaj4yn1x_0 |
C2H4O2 | CH2O | A2BC | [
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6,
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| [
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| 2025-07-02T15:45:15 | 10148152196190785210953698427279746015375161508459932584923740912663121577484552672851644343836516374960181625378771250564879959805021936361667362005087382 | CO_1014815219619078521095369 | QM-22_n-syn-CH3CHOO | [
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| The n-syn-CH3CHOO 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 | 159,474 | 159,474 | 1,275,792 | 0 | 0 | 0 | 0 | 0 | 159,474 | -6,219.69461 | 0.821868 | 0 | 2025-07-02T11:46:39 | [
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C2H4O2 | CH2O | A2BC | [
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| [
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| 0 | 5644272157028864135818961441736470417742115932737022434384398879473887990835916297001689889546592661009740030048320511556287098912082659520952602487390929 | 1 | MOLPRO/MOLCAS | CCSD(T)/MRCI | null | null | null | null | null | null | null | -6,218.769402 | null | null | null | {"basis-set": "aug-cc-pVDZ/cc-pVDZ(hydrogen)", "property_keys": {"energy": "no key in file"}, "hash": "1562059788114161712122128837451060929640219181679086455301057551857247017545633565263021296506157069581940675594504115462456389157594964175699892006354098", "id": "MD_1562059788114161712122128"} | MD_1562059788114161712122128 | 2025-07-02T15:45:18 | 7381232381130549392856680442873072349674947237605102807232750144889085575648336733561089881187938419260839760227861538339484695241305615240823450791061401 | PO_7381232381130549392856680 | null | null | null | [
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| 2025-07-02T15:45:15 | 2968609547552527759426289174029258915832052782664932464694077531700512298497898660021782424175349583653883471673558228008717251139662596399138539512557538 | CO_2968609547552527759426289 | QM-22_n-syn-CH3CHOO | [
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]
| The n-syn-CH3CHOO 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 | 159,474 | 159,474 | 1,275,792 | 0 | 0 | 0 | 0 | 0 | 159,474 | -6,219.69461 | 0.821868 | 0 | 2025-07-02T11:46:39 | [
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C2H4O2 | CH2O | A2BC | [
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| [
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| 2025-07-02T15:45:15 | 7817264018685040409966833219703318725337656464692003915591694029929700046849349463289836904550826904413991310002221292466149754575335333066065912039679614 | CO_7817264018685040409966833 | QM-22_n-syn-CH3CHOO | [
"Nathanael M. Kidwell",
"Hongwei Li",
"Xiaohong Wang",
"Joel M. Bowman",
"Marsha I. Lester"
]
| The n-syn-CH3CHOO 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 | 159,474 | 159,474 | 1,275,792 | 0 | 0 | 0 | 0 | 0 | 159,474 | -6,219.69461 | 0.821868 | 0 | 2025-07-02T11:46:39 | [
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| 2025-07-02T15:45:15 | 8593500757586137192411409733144219533482689323287748138640493975347182580318049477865566777626420786301113774715623196699274570582104070303009860029841834 | CO_8593500757586137192411409 | QM-22_n-syn-CH3CHOO | [
"Nathanael M. Kidwell",
"Hongwei Li",
"Xiaohong Wang",
"Joel M. Bowman",
"Marsha I. Lester"
]
| The n-syn-CH3CHOO 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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"O"
]
| 3 | 159,474 | 159,474 | 1,275,792 | 0 | 0 | 0 | 0 | 0 | 159,474 | -6,219.69461 | 0.821868 | 0 | 2025-07-02T11:46:39 | [
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C2H4O2 | CH2O | A2BC | [
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| The n-syn-CH3CHOO 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 n-syn-CH3CHOO 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 n-syn-CH3CHOO 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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| 2025-07-02T15:45:15 | 12950398583000926142941213298545732644951869896706657962835982326592211007874033092510832212431797266928525532522628241180520466529668138837380719393493769 | CO_1295039858300092614294121 | QM-22_n-syn-CH3CHOO | [
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| The n-syn-CH3CHOO 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 | 159,474 | 159,474 | 1,275,792 | 0 | 0 | 0 | 0 | 0 | 159,474 | -6,219.69461 | 0.821868 | 0 | 2025-07-02T11:46:39 | [
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| The n-syn-CH3CHOO 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 | 159,474 | 159,474 | 1,275,792 | 0 | 0 | 0 | 0 | 0 | 159,474 | -6,219.69461 | 0.821868 | 0 | 2025-07-02T11:46:39 | [
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| The n-syn-CH3CHOO 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 | 159,474 | 159,474 | 1,275,792 | 0 | 0 | 0 | 0 | 0 | 159,474 | -6,219.69461 | 0.821868 | 0 | 2025-07-02T11:46:39 | [
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| The n-syn-CH3CHOO 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 n-syn-CH3CHOO 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 n-syn-CH3CHOO 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 n-syn-CH3CHOO 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 n-syn-CH3CHOO 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 | 159,474 | 159,474 | 1,275,792 | 0 | 0 | 0 | 0 | 0 | 159,474 | -6,219.69461 | 0.821868 | 0 | 2025-07-02T11:46:39 | [
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| The n-syn-CH3CHOO 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 | 159,474 | 159,474 | 1,275,792 | 0 | 0 | 0 | 0 | 0 | 159,474 | -6,219.69461 | 0.821868 | 0 | 2025-07-02T11:46:39 | [
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| The n-syn-CH3CHOO 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 n-syn-CH3CHOO 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 n-syn-CH3CHOO 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 n-syn-CH3CHOO 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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| 2025-07-02T15:45:15 | 743410514677813622711025551552941440362497230405419817477953053995143041823808004456807561863136316404258383242823785999610878899116396168114838059807004 | CO_7434105146778136227110255 | QM-22_n-syn-CH3CHOO | [
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| The n-syn-CH3CHOO 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 n-syn-CH3CHOO 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 n-syn-CH3CHOO 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 n-syn-CH3CHOO 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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| 2025-07-02T15:45:15 | 9627144482028783714900880159808398342678029929790209595743643041485594349670030137424594505747705994625773160400765597037861026565898468808939893952941257 | CO_9627144482028783714900880 | QM-22_n-syn-CH3CHOO | [
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| The n-syn-CH3CHOO 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 | 159,474 | 159,474 | 1,275,792 | 0 | 0 | 0 | 0 | 0 | 159,474 | -6,219.69461 | 0.821868 | 0 | 2025-07-02T11:46:39 | [
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| 2025-07-02T15:45:15 | 6616774383555053555615794268063597675589559014937153378278897159681241490606458361447282878717231086820369960740586992004688856675916092307744341021803781 | CO_6616774383555053555615794 | QM-22_n-syn-CH3CHOO | [
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| The n-syn-CH3CHOO 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 | 159,474 | 159,474 | 1,275,792 | 0 | 0 | 0 | 0 | 0 | 159,474 | -6,219.69461 | 0.821868 | 0 | 2025-07-02T11:46:39 | [
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| [
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| 2025-07-02T15:45:15 | 7696353424524178007374661987461060550944618739244646139507473228230583145600821532147472251729863318650902670325919638962161147937172100350070202124063048 | CO_7696353424524178007374661 | QM-22_n-syn-CH3CHOO | [
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| The n-syn-CH3CHOO 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 | 159,474 | 159,474 | 1,275,792 | 0 | 0 | 0 | 0 | 0 | 159,474 | -6,219.69461 | 0.821868 | 0 | 2025-07-02T11:46:39 | [
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| [
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| 2025-07-02T15:45:15 | 525575264873767812964713429483628753276757989957025517382981888244010324699768899456913488104875156011768479234457674359427788486943495123366304735974108 | CO_5255752648737678129647134 | QM-22_n-syn-CH3CHOO | [
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| The n-syn-CH3CHOO 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 | 159,474 | 159,474 | 1,275,792 | 0 | 0 | 0 | 0 | 0 | 159,474 | -6,219.69461 | 0.821868 | 0 | 2025-07-02T11:46:39 | [
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| [
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| The n-syn-CH3CHOO 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 n-syn-CH3CHOO 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 n-syn-CH3CHOO 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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| 2025-07-02T15:45:15 | 12474716000936128245179343500710825441410197080984136779568794474978810924279282576470085272479107731201374298359525530371908007074681265217257406141067592 | CO_1247471600093612824517934 | QM-22_n-syn-CH3CHOO | [
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| The n-syn-CH3CHOO 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 | 159,474 | 159,474 | 1,275,792 | 0 | 0 | 0 | 0 | 0 | 159,474 | -6,219.69461 | 0.821868 | 0 | 2025-07-02T11:46:39 | [
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| The n-syn-CH3CHOO 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 | 159,474 | 159,474 | 1,275,792 | 0 | 0 | 0 | 0 | 0 | 159,474 | -6,219.69461 | 0.821868 | 0 | 2025-07-02T11:46:39 | [
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| The n-syn-CH3CHOO 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 n-syn-CH3CHOO 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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| 0 | 3290741497224527417302100793999265738437697477352282275050768681616750953929082986513140867270553738222513545866116668849011107980224049936984304254676083 | 1 | MOLPRO/MOLCAS | CCSD(T)/MRCI | null | null | null | null | null | null | null | -6,218.280868 | null | null | null | {"basis-set": "aug-cc-pVDZ/cc-pVDZ(hydrogen)", "property_keys": {"energy": "no key in file"}, "hash": "1562059788114161712122128837451060929640219181679086455301057551857247017545633565263021296506157069581940675594504115462456389157594964175699892006354098", "id": "MD_1562059788114161712122128"} | MD_1562059788114161712122128 | 2025-07-02T15:45:18 | 4729439312072945802965291672864195114399789455705782380453529401565116637074314289092221350714971586308779638277401038118456437016536910910159384896193586 | PO_4729439312072945802965291 | null | null | null | [
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| The n-syn-CH3CHOO 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 | 159,474 | 159,474 | 1,275,792 | 0 | 0 | 0 | 0 | 0 | 159,474 | -6,219.69461 | 0.821868 | 0 | 2025-07-02T11:46:39 | [
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| 2025-07-02T15:45:15 | 12657292083778758616470494260986174911332944743041067539210338427147041654752209082211288833680172331029867093758080294690647648984826966350844800338911079 | CO_1265729208377875861647049 | QM-22_n-syn-CH3CHOO | [
"Nathanael M. Kidwell",
"Hongwei Li",
"Xiaohong Wang",
"Joel M. Bowman",
"Marsha I. Lester"
]
| The n-syn-CH3CHOO 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 | 159,474 | 159,474 | 1,275,792 | 0 | 0 | 0 | 0 | 0 | 159,474 | -6,219.69461 | 0.821868 | 0 | 2025-07-02T11:46:39 | [
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Cite this dataset
Kidwell, N. M., Li, H., Wang, X., Bowman, J. M., and Lester, M. I. QM-22 n-syn-CH3CHOO. ColabFit, 2025. https://doi.org/None
View on the ColabFit Exchange
https://materials.colabfit.org/id/DS_gn4qyaj4yn1x_0
Dataset Name
QM-22 n-syn-CH3CHOO
Description
The n-syn-CH3CHOO 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.
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Nathanael M. Kidwell, Hongwei Li, Xiaohong Wang, Joel M. Bowman, Marsha I. Lester
Publication
https://doi.org/10.1038/nchem.2488
Original data link
https://github.com/jmbowma/QM-22
License
Apache-2.0
Number of unique molecular configurations
159474
Number of atoms
1275792
Elements included
C, H, O
Properties included
energy
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