Datasets:
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C2H4O | C2H4O | A4B2C | [
1,
1,
1,
1,
6,
6,
8
]
| [
"C",
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]
| [
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| 3 | 7 | [
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[
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[
0,
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]
| [
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[
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[
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[
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[
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false,
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| 0 | 620594496003698153525696964917977363158984129678802884212398801450011595493964054224061685216361822380800650041397294058602836510845930911436611502471277 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,172.127147 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:56 | 2094039024958579568202165464858281724923081414734912793453763740151156614219378282898660600261487989379205980277867330535252711394469157121710259840863066 | PO_2094039024958579568202165 | null | null | null | [
"QM-22_Acetaldehyde_triplet_25498"
]
| [
"DS_0baqiwozmy40_0"
]
| 2025-07-02T19:18:54 | 4452547176189108108560569828015168456208046038873324106394679539884467043981256508180567347368457856065210325934607758658528471562175309065474075924407638 | CO_4452547176189108108560569 | QM-22_Acetaldehyde_triplet | [
"Bina Fu",
"Yong-Chang Han",
"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
"Piergiorgio Casavecchia"
]
| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
[
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]
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1021/acs.jctc.6b00765']} | null | 343496222722225655833728380843869673520224204285892421532217288113425057358784041463744845380368731560879967576320354618707931961066007109916859039416336 | DS_0baqiwozmy40_0 | QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0 |
C2H4O | C2H4O | A4B2C | [
1,
1,
1,
1,
6,
6,
8
]
| [
"C",
"H",
"O"
]
| [
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| 3 | 7 | [
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[
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[
0,
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| [
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[
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[
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| 0 | 2231457707113960544626494901795732671042716235427145841951346208751205863709139165588145805636759092384790089700880768187860224479822886793206730425548751 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,172.139768 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:57 | 6180925799897811751442848117116128915324813853295458030019303684684574901139180723179352768533061631529931461059359264004299564138656369097823415119332699 | PO_6180925799897811751442848 | null | null | null | [
"QM-22_Acetaldehyde_triplet_25592"
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| [
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| 2025-07-02T19:18:54 | 2161900242211070711412962036883248719185427578504677304204380595047277245821322184647713071301498618235616896114152948501105472231621895660322559349215677 | CO_2161900242211070711412962 | QM-22_Acetaldehyde_triplet | [
"Bina Fu",
"Yong-Chang Han",
"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
"Piergiorgio Casavecchia"
]
| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1021/acs.jctc.6b00765']} | null | 343496222722225655833728380843869673520224204285892421532217288113425057358784041463744845380368731560879967576320354618707931961066007109916859039416336 | DS_0baqiwozmy40_0 | QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0 |
C2H4O | C2H4O | A4B2C | [
1,
1,
1,
1,
6,
6,
8
]
| [
"C",
"H",
"O"
]
| [
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| 3 | 7 | [
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[
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| [
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| 0 | 12322461993742842898079444283557745594303459360105522108113388025967016930661917806406911252409496118801989762675938654015148599717979960670270907808093414 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,171.104803 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:56 | 12785438675019018871609119105543104530471449261308738056444949309800641464920672733237941506271261262620245728081785956572035849803514532832137566073906530 | PO_1278543867501901887160911 | null | null | null | [
"QM-22_Acetaldehyde_triplet_25009"
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| [
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| 2025-07-02T19:18:53 | 6754299893431130669650125526395626595396646263224322161612899881346279120401612048738432031244585616453266955360227634711693035055056645127392034002885546 | CO_6754299893431130669650125 | QM-22_Acetaldehyde_triplet | [
"Bina Fu",
"Yong-Chang Han",
"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
"Piergiorgio Casavecchia"
]
| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
[
0,
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| 2025 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1021/acs.jctc.6b00765']} | null | 343496222722225655833728380843869673520224204285892421532217288113425057358784041463744845380368731560879967576320354618707931961066007109916859039416336 | DS_0baqiwozmy40_0 | QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0 |
C2H4O | C2H4O | A4B2C | [
1,
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1,
1,
6,
6,
8
]
| [
"C",
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| [
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| 3 | 7 | [
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| 0 | 5388319549664488880870924849672775713939210659282664758038179327073334859186850295682323759176244215870530970851903035360917965667194387307500778276852538 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,169.288223 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:56 | 10699301488577569976950474522571416545104310969602907311073138647337560146245371552203065961769337728986910931225808859707596808630979040561561227669140177 | PO_1069930148857756997695047 | null | null | null | [
"QM-22_Acetaldehyde_triplet_25281"
]
| [
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| 2025-07-02T19:18:53 | 8049652267441973032552909236385236001584134961477970134226124134922656563100978088016342953580654326465007794008878485027691391934353475874288457310494994 | CO_8049652267441973032552909 | QM-22_Acetaldehyde_triplet | [
"Bina Fu",
"Yong-Chang Han",
"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
"Piergiorgio Casavecchia"
]
| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
[
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| [
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| 2025 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1021/acs.jctc.6b00765']} | null | 343496222722225655833728380843869673520224204285892421532217288113425057358784041463744845380368731560879967576320354618707931961066007109916859039416336 | DS_0baqiwozmy40_0 | QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0 |
C2H4O | C2H4O | A4B2C | [
1,
1,
1,
1,
6,
6,
8
]
| [
"C",
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"O"
]
| [
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| 3 | 7 | [
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| 0 | 2133704199250163124713208773177154660311458574734355160769285615857554202669546864018920667986606246717803656612784754040836753715671472549506859060457388 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,170.433156 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:56 | 2286903574816582440193409714842909699794958512601728583408519936168601774858760513190085039656854471932097073803417200976721449749244324497933441531258245 | PO_2286903574816582440193409 | null | null | null | [
"QM-22_Acetaldehyde_triplet_25093"
]
| [
"DS_0baqiwozmy40_0"
]
| 2025-07-02T19:18:53 | 1330537092359968265484375814221095961077974100513406893400340891425230678174125978539211859374686837870541840506748546820922402691686013468602416572845765 | CO_1330537092359968265484375 | QM-22_Acetaldehyde_triplet | [
"Bina Fu",
"Yong-Chang Han",
"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
"Piergiorgio Casavecchia"
]
| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
[
0,
0,
0
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]
| [
0
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| 2025 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1021/acs.jctc.6b00765']} | null | 343496222722225655833728380843869673520224204285892421532217288113425057358784041463744845380368731560879967576320354618707931961066007109916859039416336 | DS_0baqiwozmy40_0 | QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0 |
C2H4O | C2H4O | A4B2C | [
1,
1,
1,
1,
6,
6,
8
]
| [
"C",
"H",
"O"
]
| [
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| 3 | 7 | [
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| 0 | 5154118750241244768162315333217940690875578532675818256241305983424054219112778437525184644588019018830793675533567847707562200015585743684738156508383760 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,172.16375 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:56 | 4517398445307996117518345995592264341009565303045292985609835438631298862035101295876857464726365147116482542839578117354278335180243116617307710153766920 | PO_4517398445307996117518345 | null | null | null | [
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| 2025-07-02T19:18:54 | 2547190177373525964108547304276997044929969458256365452837417870316534911767721881872939661127745907616854047239936572049081275189617167430728040949116371 | CO_2547190177373525964108547 | QM-22_Acetaldehyde_triplet | [
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"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
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| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
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C2H4O | C2H4O | A4B2C | [
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| 0 | 1639991662424131500160651872201430018749419555509729617451209890052415438552082647185220340371410312412884906008270676300058362943464319195289364448655778 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,170.762101 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:57 | 4023374558665818195036323045455666263773746333612361897119798436160348001150741784060151019515111866868711391188143496136441185649342195298788893294272346 | PO_4023374558665818195036323 | null | null | null | [
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| 2025-07-02T19:18:54 | 6917987650982465551857329012150690624847517597524131198915461457754010385012754380583331362427615071498660378180175961779551242951585140245525675186586265 | CO_6917987650982465551857329 | QM-22_Acetaldehyde_triplet | [
"Bina Fu",
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"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
"Piergiorgio Casavecchia"
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| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1021/acs.jctc.6b00765']} | null | 343496222722225655833728380843869673520224204285892421532217288113425057358784041463744845380368731560879967576320354618707931961066007109916859039416336 | DS_0baqiwozmy40_0 | QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0 |
C2H4O | C2H4O | A4B2C | [
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| [
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| 0 | 3463941024005119760389197010625807816315476393601364601005177453375202166925474714738961676266461920688347782461406566484875724069428175467786391549978450 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,171.132951 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:56 | 232458397816857203636336096426693243013994595180306230774325263753009251117679104851482868539262547282405909439748806876917608140115372849487679591406343 | PO_2324583978168572036363360 | null | null | null | [
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| 2025-07-02T19:18:53 | 2399055624829843254059293916543115544584530074040750742141837068917810454814630772443912707004102342487476372261997112107553195799402826409104872722041479 | CO_2399055624829843254059293 | QM-22_Acetaldehyde_triplet | [
"Bina Fu",
"Yong-Chang Han",
"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
"Piergiorgio Casavecchia"
]
| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
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C2H4O | C2H4O | A4B2C | [
1,
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| [
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| [
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| 3 | 7 | [
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| 0 | 2969430910506264302416921227500050807665657406820897109866376745970381406341304121899717975487478364853186374284622192168473487264649376564583278136741855 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,170.341584 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:56 | 5447414019436336527760033366240580458408492232751187953259503894754401491059551490827978514165495220949705401013619101749394796229499002471144020300159210 | PO_5447414019436336527760033 | null | null | null | [
"QM-22_Acetaldehyde_triplet_25108"
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| [
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| 2025-07-02T19:18:53 | 1120630147665206737354234660011793733224736350803853318854242592282426143527208932163927881365889922120997123308482598981208178898919227360441179775307037 | CO_1120630147665206737354234 | QM-22_Acetaldehyde_triplet | [
"Bina Fu",
"Yong-Chang Han",
"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
"Piergiorgio Casavecchia"
]
| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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"
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| 3 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1021/acs.jctc.6b00765']} | null | 343496222722225655833728380843869673520224204285892421532217288113425057358784041463744845380368731560879967576320354618707931961066007109916859039416336 | DS_0baqiwozmy40_0 | QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0 |
C2H4O | C2H4O | A4B2C | [
1,
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6,
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| [
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| [
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| 3 | 7 | [
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| 0 | 13047628616598525359058325591751325961746926971862608091926028103399045022460034116752505721002614213917082601243949699151531244523214105279827972966250432 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,170.163213 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:56 | 7727026079547033331880009911236785107911235647570548850836505721780330395055483561176041260250017389001572529787769211613915037944380571638543480901105186 | PO_7727026079547033331880009 | null | null | null | [
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| 2025-07-02T19:18:53 | 3486158993739748088293346481488448130719875049239772768365010404829136466945080526016868427831126527217289081892631222054110409974652720746845063858332390 | CO_3486158993739748088293346 | QM-22_Acetaldehyde_triplet | [
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"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
"Piergiorgio Casavecchia"
]
| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1021/acs.jctc.6b00765']} | null | 343496222722225655833728380843869673520224204285892421532217288113425057358784041463744845380368731560879967576320354618707931961066007109916859039416336 | DS_0baqiwozmy40_0 | QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0 |
C2H4O | C2H4O | A4B2C | [
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6,
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| [
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| [
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| 0 | 11178707933000242009375316954550856224626255625709625447506982193287970113436798889644503169865978510834203118057874660182028991832718307052984155728941554 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,169.327309 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:56 | 2859549387982978814087406591230846858829757614774427239151700507530261483528477894673471225673284498405012090039545669252634423571704590441398482390918442 | PO_2859549387982978814087406 | null | null | null | [
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| 2025-07-02T19:18:53 | 8764116822229844041988063701810722010523615437614908126433092619566089963648361246463179337937511860530170613114377696129553918902890412056819936994664330 | CO_8764116822229844041988063 | QM-22_Acetaldehyde_triplet | [
"Bina Fu",
"Yong-Chang Han",
"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
"Piergiorgio Casavecchia"
]
| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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"
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| 3 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1021/acs.jctc.6b00765']} | null | 343496222722225655833728380843869673520224204285892421532217288113425057358784041463744845380368731560879967576320354618707931961066007109916859039416336 | DS_0baqiwozmy40_0 | QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0 |
C2H4O | C2H4O | A4B2C | [
1,
1,
1,
1,
6,
6,
8
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| [
"C",
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| [
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| 0 | 3611335704349325400529399896323546385430870461150353830687779682130828267922701512037531491373357417463070618958984052464026072161225927206316796694769843 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,172.14499 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:56 | 12879412577427577064487195055501563344051749316837812358883365621734002657258731216560629808066186970970147041198221554808523830513727806525781652694084723 | PO_1287941257742757706448719 | null | null | null | [
"QM-22_Acetaldehyde_triplet_25359"
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| [
"DS_0baqiwozmy40_0"
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| 2025-07-02T19:18:54 | 7283090239917265848638446038522948704697487397203225679178408108675018486159557506683997510550766947948438789902658600810710849675568203751422289151272350 | CO_7283090239917265848638446 | QM-22_Acetaldehyde_triplet | [
"Bina Fu",
"Yong-Chang Han",
"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
"Piergiorgio Casavecchia"
]
| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
[
0,
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1021/acs.jctc.6b00765']} | null | 343496222722225655833728380843869673520224204285892421532217288113425057358784041463744845380368731560879967576320354618707931961066007109916859039416336 | DS_0baqiwozmy40_0 | QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0 |
C2H4O | C2H4O | A4B2C | [
1,
1,
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6,
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8
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| [
"C",
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| [
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| 3 | 7 | [
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[
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| [
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| 0 | 6248987256328274798070030325269117317522929704309921346669437026188324199243752309148231128947062399553979137556420677186156934205219065948027110486840043 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,172.127079 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:56 | 3192058495117877559555088358187865696411799947732335593688966712895840668704487212193538421277139564302814259504483311571034097632234355331463047292498651 | PO_3192058495117877559555088 | null | null | null | [
"QM-22_Acetaldehyde_triplet_25486"
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| [
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| 2025-07-02T19:18:54 | 10879293325408653422170764996556099441067789115737751948046711419324652737565699938033409317782196454410619226422383115025118084571613366216160208144557313 | CO_1087929332540865342217076 | QM-22_Acetaldehyde_triplet | [
"Bina Fu",
"Yong-Chang Han",
"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
"Piergiorgio Casavecchia"
]
| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
[
0,
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1021/acs.jctc.6b00765']} | null | 343496222722225655833728380843869673520224204285892421532217288113425057358784041463744845380368731560879967576320354618707931961066007109916859039416336 | DS_0baqiwozmy40_0 | QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0 |
C2H4O | C2H4O | A4B2C | [
1,
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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[
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[
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| [
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| 0 | 485204762407775705617829483165026448581254318460592823829950867689611894188221807802041142288413020273879012014204947686781172443409144944716877268741698 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,171.029278 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:56 | 8705462783051983423175538093948673079409661350541713774682119812290698737736686021102274451531141572937445688494967597860309496674635947676865729084398464 | PO_8705462783051983423175538 | null | null | null | [
"QM-22_Acetaldehyde_triplet_25018"
]
| [
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| 2025-07-02T19:18:53 | 2636708692195714423523699592321065340094222375701687150751577255512028705045972710181216232345138163282607667247058229202289302661011271497822732960075782 | CO_2636708692195714423523699 | QM-22_Acetaldehyde_triplet | [
"Bina Fu",
"Yong-Chang Han",
"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
"Piergiorgio Casavecchia"
]
| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
[
0,
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1021/acs.jctc.6b00765']} | null | 343496222722225655833728380843869673520224204285892421532217288113425057358784041463744845380368731560879967576320354618707931961066007109916859039416336 | DS_0baqiwozmy40_0 | QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_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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[
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| [
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| 0 | 2662706401021973708244032751349432459999078392443544757782215136844674836562308993120331854220148951410129338941676698951776702906122998007933387985325905 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,169.287409 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:56 | 8876508991756789201213168524773866698777449140327591985438532153429734104264126545787032844050496525561726054220595502647761806566053205365921947160583893 | PO_8876508991756789201213168 | null | null | null | [
"QM-22_Acetaldehyde_triplet_25283"
]
| [
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| 2025-07-02T19:18:53 | 11087653549231024299920297205988637151201054537106769578562904395347232898092822046684965291813582386335812300929921970548917957371442517311941150085843650 | CO_1108765354923102429992029 | QM-22_Acetaldehyde_triplet | [
"Bina Fu",
"Yong-Chang Han",
"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
"Piergiorgio Casavecchia"
]
| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1021/acs.jctc.6b00765']} | null | 343496222722225655833728380843869673520224204285892421532217288113425057358784041463744845380368731560879967576320354618707931961066007109916859039416336 | DS_0baqiwozmy40_0 | QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_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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| 0 | 7908372186454997745958759370035912375974840225519642894073586154548782949988279500541969089415921090924679074636489826060546974725824880782562279776387882 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,172.133146 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:56 | 5799322873782189851188828794152231101332266673565201839313809745433268995748296326762101713982698111010100209368733220179220278525902954764728994349785399 | PO_5799322873782189851188828 | null | null | null | [
"QM-22_Acetaldehyde_triplet_25378"
]
| [
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| 2025-07-02T19:18:54 | 3648827097570475932923553110866443044475494138393048997872253642767040470532782066913755234835842191540210045494104519508614955164324295649239036933038876 | CO_3648827097570475932923553 | QM-22_Acetaldehyde_triplet | [
"Bina Fu",
"Yong-Chang Han",
"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
"Piergiorgio Casavecchia"
]
| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
[
0,
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| [
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| 2025 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1021/acs.jctc.6b00765']} | null | 343496222722225655833728380843869673520224204285892421532217288113425057358784041463744845380368731560879967576320354618707931961066007109916859039416336 | DS_0baqiwozmy40_0 | QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_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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| 0 | 13142999606229190312814593642211032838971182237019708945610457788190258829440747781651179340703445881867567667483959959911990215260578859679346480000315885 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,172.15989 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:57 | 4640815837634471781066528534122547118968261045421918805677679183749006401740574830861470889496036018748357531339673637153271772375205379975091250570026472 | PO_4640815837634471781066528 | null | null | null | [
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| 2025-07-02T19:18:54 | 383139611598940442835492299902655187434165910069715272973428820918383821211573050194621602884135132720517562477363155952884922212993475554640231070815654 | CO_3831396115989404428354922 | QM-22_Acetaldehyde_triplet | [
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"Nadia Balucani",
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| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
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C2H4O | C2H4O | A4B2C | [
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| 0 | 7963436584487402662857989883140783860187540912873507785071840053320878211804879561911136023175228990021708997347421127126171510262544799676387123328477973 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,169.543618 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:56 | 8220258459657925338165705661990931054215267970655279531825717417672252016390675286754378946811556996214145141945587441058412553053064505950039718915563712 | PO_8220258459657925338165705 | null | null | null | [
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| 2025-07-02T19:18:53 | 7775216246331086615601319332533910534697870710692397395328850583073241043314473409184395802751657126496488044585569853041190576262078520556286932581397880 | CO_7775216246331086615601319 | QM-22_Acetaldehyde_triplet | [
"Bina Fu",
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"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
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| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
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C2H4O | C2H4O | A4B2C | [
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| [
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| 0 | 3537185560068421464749366626224488888351956237557395131682906668102869720973901941196763678263541156273936504642331817714998933068636170569420510523798528 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,169.524962 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:56 | 12532495178296067561212320771604863503650666144366278038967357160630744905964008954744309758464739734955619030485572590471456469257246899748646294691446266 | PO_1253249517829606756121232 | null | null | null | [
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| 2025-07-02T19:18:53 | 7328284016469501012916061657977268962138773394377714272944275942204139045527135840430809786648033254835700832757499847739448698039847145839307336344668983 | CO_7328284016469501012916061 | QM-22_Acetaldehyde_triplet | [
"Bina Fu",
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"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
"Piergiorgio Casavecchia"
]
| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
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C2H4O | C2H4O | A4B2C | [
1,
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6,
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| [
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| [
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| 0 | 11866357899864552676264129929103454763988466077910672547730421920849255976510478204424528569660691020138731858901280800126609505794524107180997732913589534 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,168.971208 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:56 | 1943708406501221532757222914492462751367030700089901582050373404317001156587776328592404535738071579255484494641689768647898821514277093984329633021304982 | PO_1943708406501221532757222 | null | null | null | [
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| 2025-07-02T19:18:54 | 5304882260019858907674867111317661705500565699339905008456586809651824774394771538946080640614445795845519090529585537763512423021988972045354482184111545 | CO_5304882260019858907674867 | QM-22_Acetaldehyde_triplet | [
"Bina Fu",
"Yong-Chang Han",
"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
"Piergiorgio Casavecchia"
]
| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1021/acs.jctc.6b00765']} | null | 343496222722225655833728380843869673520224204285892421532217288113425057358784041463744845380368731560879967576320354618707931961066007109916859039416336 | DS_0baqiwozmy40_0 | QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0 |
C2H4O | C2H4O | A4B2C | [
1,
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6,
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| [
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| [
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| 0 | 9570469553468809093096192094021337781322717806591856307210237557881824908779466832494385557791743477419763050473860533208411657989035258374303544985226692 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,172.108971 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:57 | 1412430689747137858320838855046422628664079148865688234249061212332834257429254525230789014631456513277495004167148343069337501163825824955129564262150627 | PO_1412430689747137858320838 | null | null | null | [
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| 2025-07-02T19:18:54 | 8037172544799919770118450353580688348946212435964307432478028096322097150654758304159106956387560119164337045096426384860743889829050853680772766479994673 | CO_8037172544799919770118450 | QM-22_Acetaldehyde_triplet | [
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"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
"Piergiorgio Casavecchia"
]
| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
[
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C2H4O | C2H4O | A4B2C | [
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| [
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| 0 | 10363813135728090483915589077945378411657730065773167208138423516870492335215277735671798423454773426583353170181231835666693042978673521224877084245853725 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,170.175935 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:56 | 2409559236443334731735478842640973723148551028651829265092999958138592595212388275673453171544222994652542598499175772114561865033084628251884135461170538 | PO_2409559236443334731735478 | null | null | null | [
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| 2025-07-02T19:18:53 | 9132205608596039374465440437389537364475104974197641183541704875999163021091186945178509509830250901569741000330963437096557957391198642978833493093953576 | CO_9132205608596039374465440 | QM-22_Acetaldehyde_triplet | [
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"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
"Piergiorgio Casavecchia"
]
| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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"
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| 3 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
[
0,
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1021/acs.jctc.6b00765']} | null | 343496222722225655833728380843869673520224204285892421532217288113425057358784041463744845380368731560879967576320354618707931961066007109916859039416336 | DS_0baqiwozmy40_0 | QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0 |
C2H4O | C2H4O | A4B2C | [
1,
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1,
1,
6,
6,
8
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| [
"C",
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| [
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| 0 | 4805473015627900492332521599565255114035865910257749159720423944941335341146817666229969412204511911023842605979847597913875154072293851207137916676579094 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,169.922692 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:56 | 7657344112090681541591441825122765106503941231220320400744831908968446746463415676952030720313852947253776284240084176109787371598087776422995647049150752 | PO_7657344112090681541591441 | null | null | null | [
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| 2025-07-02T19:18:53 | 7411936589398581495332231659307717106756445339256887958429604478230923522534545370737567449411507390036025798148272968153009848553562526394560988663317745 | CO_7411936589398581495332231 | QM-22_Acetaldehyde_triplet | [
"Bina Fu",
"Yong-Chang Han",
"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
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]
| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1021/acs.jctc.6b00765']} | null | 343496222722225655833728380843869673520224204285892421532217288113425057358784041463744845380368731560879967576320354618707931961066007109916859039416336 | DS_0baqiwozmy40_0 | QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0 |
C2H4O | C2H4O | A4B2C | [
1,
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| [
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| [
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| 0 | 4974774507611166973718414551856694877979730198796538092264889509406813491586891242575369648993555682136194650669899915379455644289966492700175739419826418 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,169.036599 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:56 | 8493038824100997670085006577313717099655351516202590110794835885112214444103674398039283449684656232139343546440739382388046309794646198944086454008154240 | PO_8493038824100997670085006 | null | null | null | [
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| [
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| 2025-07-02T19:18:54 | 8170302810214896849321468709597460418817896227271123888431199882636579516386169448885166411197787604871360145543344590040765128513816047421280508870031493 | CO_8170302810214896849321468 | QM-22_Acetaldehyde_triplet | [
"Bina Fu",
"Yong-Chang Han",
"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
"Piergiorgio Casavecchia"
]
| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
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C2H4O | C2H4O | A4B2C | [
1,
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6,
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8
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| [
"C",
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| [
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| 3 | 7 | [
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| 0 | 3135752208722259316084812378630021237463041703260289585443122756102191070906109995313477928200067728001096967888164657304608858900720841213239873857563407 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,171.077608 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:56 | 12147987390021211702243585100270702290346048987331035132654128182997794505169409433222046111283457634754010780055464385609313946203714107675854329777329582 | PO_1214798739002121170224358 | null | null | null | [
"QM-22_Acetaldehyde_triplet_25013"
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| [
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| 2025-07-02T19:18:53 | 7639429917865885446157645403016843103065239671574164580731265994391895086576533261946871607026526602382127753278591908433640435046243246072618436788444583 | CO_7639429917865885446157645 | QM-22_Acetaldehyde_triplet | [
"Bina Fu",
"Yong-Chang Han",
"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
"Piergiorgio Casavecchia"
]
| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1021/acs.jctc.6b00765']} | null | 343496222722225655833728380843869673520224204285892421532217288113425057358784041463744845380368731560879967576320354618707931961066007109916859039416336 | DS_0baqiwozmy40_0 | QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_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 | 13180878358151053379785554043913297776238245337613989523827814682910907349819545649843828664864257827524229481461154930419909547127361966497553979662890123 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,170.57866 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:56 | 1955091323830030732927431538491783414152631227734983620907240444552312858404516631604421965077952314371849108956462483479781506952895859507136976320042671 | PO_1955091323830030732927431 | null | null | null | [
"QM-22_Acetaldehyde_triplet_25076"
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| [
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| 2025-07-02T19:18:53 | 471095008019211395998956967326015358076904035575482512132232400295378818381348412284846365962713473343639553392403786726204958284268341962560999179175926 | CO_4710950080192113959989569 | QM-22_Acetaldehyde_triplet | [
"Bina Fu",
"Yong-Chang Han",
"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
"Piergiorgio Casavecchia"
]
| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1021/acs.jctc.6b00765']} | null | 343496222722225655833728380843869673520224204285892421532217288113425057358784041463744845380368731560879967576320354618707931961066007109916859039416336 | DS_0baqiwozmy40_0 | QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0 |
C2H4O | C2H4O | A4B2C | [
1,
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1,
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 | 811403195114072442904639584445847223611620744608927712155992681947695568651899528858460644650259286653499038893665057214918014684238717704292957433023360 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,172.152651 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:56 | 8438184484038993391058116108135385397584442337845251212720945684294439899108754737091595890176994004128110867735162358079817527014274017383742569921323630 | PO_8438184484038993391058116 | null | null | null | [
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| [
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| 2025-07-02T19:18:54 | 2759098241912906020787244539960351860348725724507970786187335306821122369887343555880504009604533104971166817763019172245524719513228354435511411556647569 | CO_2759098241912906020787244 | QM-22_Acetaldehyde_triplet | [
"Bina Fu",
"Yong-Chang Han",
"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
"Piergiorgio Casavecchia"
]
| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1021/acs.jctc.6b00765']} | null | 343496222722225655833728380843869673520224204285892421532217288113425057358784041463744845380368731560879967576320354618707931961066007109916859039416336 | DS_0baqiwozmy40_0 | QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_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 | 6509983082154225385997411808547251849075798043939411806676752280598235629384886988230974318020867481800441230781668395259850881158748360978482433988515584 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,169.881965 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:56 | 8086736903178510900852860178520133124680112439198268948789646419154177005902684010158369943015405313749259471068553048840949797364136345025785789011663240 | PO_8086736903178510900852860 | null | null | null | [
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| 2025-07-02T19:18:53 | 12208554327231550586700108840357833128657707531573521542032098933817687896670608409308113759271575728062934804446683837842306387595297259907247986248329768 | CO_1220855432723155058670010 | QM-22_Acetaldehyde_triplet | [
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"Yong-Chang Han",
"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
"Piergiorgio Casavecchia"
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| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
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| 0 | 7014482388998298556906666857437926138975508863088431723483667288687040251727112880391913850068456355401849501735657040964180982891467234652493563749734989 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,169.767949 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:56 | 7387215354547799633601164282009741987822089056866478874254943115563364178387481949696807220262245911096344975961654282994625930064090354111625412569042269 | PO_7387215354547799633601164 | null | null | null | [
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| 2025-07-02T19:18:53 | 753985660700190408914262701898112882011223508549238781408749544451137937581639089432759942697777136578114175601587351657230823163654852101628757640038695 | CO_7539856607001904089142627 | QM-22_Acetaldehyde_triplet | [
"Bina Fu",
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"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
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| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
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C2H4O | C2H4O | A4B2C | [
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| [
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| 0 | 6561941867156028016424345607052486217426706375022518809854498990769373611981894693659425160458075217609088400030441631025856844060214163259125192033421018 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,170.724325 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:56 | 11236327272280786822823566663715575609175192197394936615349157748302349959873816307546288124072463501063983097157986140317700441259344414902992917611249039 | PO_1123632727228078682282356 | null | null | null | [
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| 2025-07-02T19:18:54 | 8165264249641556366289410605034247494163200558797866155156984203322200790529736000850633906542600604858288010300687128201693957212324635885682224213662952 | CO_8165264249641556366289410 | QM-22_Acetaldehyde_triplet | [
"Bina Fu",
"Yong-Chang Han",
"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
"Piergiorgio Casavecchia"
]
| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
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C2H4O | C2H4O | A4B2C | [
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| [
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| 0 | 3516214975634454917857277056313808546270997755619879813888420288497615453742889579378133852606260018340187983824435158023809755004198555839678416476806920 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,172.135392 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:56 | 3758777750052547910322442868962225617802570137654425195539305991110121563907470749154563025326765197859811028143929226531915789444910169945438144053074785 | PO_3758777750052547910322442 | null | null | null | [
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| [
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| 2025-07-02T19:18:54 | 2767193559047056349739834233501254212625595983977969303233925416271084737579336903051195658879053267115627444183268825580691306076641652842561440066127134 | CO_2767193559047056349739834 | QM-22_Acetaldehyde_triplet | [
"Bina Fu",
"Yong-Chang Han",
"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
"Piergiorgio Casavecchia"
]
| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1021/acs.jctc.6b00765']} | null | 343496222722225655833728380843869673520224204285892421532217288113425057358784041463744845380368731560879967576320354618707931961066007109916859039416336 | DS_0baqiwozmy40_0 | QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0 |
C2H4O | C2H4O | A4B2C | [
1,
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| [
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| [
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| 3 | 7 | [
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| 0 | 10756825224774647706517585522900124763639432728434660655136821724405603322540488753097972977782626562175125345626045428874026290404197798511277853178249893 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,170.752012 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:56 | 11008199279509712957040576891120764762032203578150779847562064434257294667867339815048727200668337089366480297874069128341534688586098984640623923298623854 | PO_1100819927950971295704057 | null | null | null | [
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| [
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| 2025-07-02T19:18:54 | 7673466871205932567067201934375572735502176360730199898058106276110257792105976452721107073861291750728427666912207549647392214569578499699576574515805015 | CO_7673466871205932567067201 | QM-22_Acetaldehyde_triplet | [
"Bina Fu",
"Yong-Chang Han",
"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
"Piergiorgio Casavecchia"
]
| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1021/acs.jctc.6b00765']} | null | 343496222722225655833728380843869673520224204285892421532217288113425057358784041463744845380368731560879967576320354618707931961066007109916859039416336 | DS_0baqiwozmy40_0 | QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0 |
C2H4O | C2H4O | A4B2C | [
1,
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6,
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| [
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| [
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| 0 | 565163640215523859331349622543918443992552601426745394661850612129194517543511207248265545698542637115518129657562907260592755454005875256289975326087750 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,170.680806 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:57 | 11786479576106614946281442900454089924474922888888390344803735974208203679320305710855270911547964861695744497903711406791813040014818098224019230079787422 | PO_1178647957610661494628144 | null | null | null | [
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| 2025-07-02T19:18:54 | 11843130834829192482933884789512229106156205638556523551073159589758987124763406187186949747044722200437684609841832104905672024524277842591100795593873331 | CO_1184313083482919248293388 | QM-22_Acetaldehyde_triplet | [
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"Yong-Chang Han",
"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
"Piergiorgio Casavecchia"
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| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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"
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| 3 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
[
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C2H4O | C2H4O | A4B2C | [
1,
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6,
6,
8
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| [
"C",
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| 0 | 10396666934755148586884958102581560960642815944672462148124630152603037335740536161035501126510791826943752133485239711736849686740823299080604363994796741 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,170.812428 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:56 | 11661155464432376262741130819302263449241819856884368303895968685871350677501343014682501688916756098726451434407685008387357717655204466874973597638252879 | PO_1166115546443237626274113 | null | null | null | [
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| 2025-07-02T19:18:53 | 6400486175391504331944364463434653488831340474212599444523221720756919319179115050423228655965043018040158950134053038980087628077674069806717171973838700 | CO_6400486175391504331944364 | QM-22_Acetaldehyde_triplet | [
"Bina Fu",
"Yong-Chang Han",
"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
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| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
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C2H4O | C2H4O | A4B2C | [
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| 0 | 11675615337938045596310898203686765121648582800894992944692926560914206499826703101149346943188523093765850440019974477197899221065671041825903811470912221 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,170.977925 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:56 | 2895327952758734809836229084038601360898355420383484071127891631674973977187603354365152091100318550746649987873977813084166113188866377902995847587605526 | PO_2895327952758734809836229 | null | null | null | [
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| 2025-07-02T19:18:53 | 3802152279687743614011585340393067507587315818329304787230978307408984313225621548309970966223216726465722652524260839587408724711544164065726283276037425 | CO_3802152279687743614011585 | QM-22_Acetaldehyde_triplet | [
"Bina Fu",
"Yong-Chang Han",
"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
"Piergiorgio Casavecchia"
]
| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
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C2H4O | C2H4O | A4B2C | [
1,
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1,
6,
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8
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| [
"C",
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| [
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| 3 | 7 | [
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| 0 | 3842891813607884817986409938089336911193412498302960754820007636144857418499365250741740462663740064142014004623500125448635493776554440121771943689226840 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,170.44902 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:56 | 9100846970030815512724361217244035698769487474302932322906364163111996464733511435996689352355239553054777800493170586487713546432542585363944564471893325 | PO_9100846970030815512724361 | null | null | null | [
"QM-22_Acetaldehyde_triplet_25090"
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| 2025-07-02T19:18:53 | 6980382067654415564403576088317775338676014900724304179725956684622505824613299920783054268569633903892087190495360279947488372177567471339205985394599814 | CO_6980382067654415564403576 | QM-22_Acetaldehyde_triplet | [
"Bina Fu",
"Yong-Chang Han",
"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
"Piergiorgio Casavecchia"
]
| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
[
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C2H4O | C2H4O | A4B2C | [
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 | 10781245439796691959084442293532052102328775342726714667296521056297223116767278688324317959047185413315078277849946737868246509002631527591307789867836666 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,170.716539 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:56 | 9500702409243785354361902409898521867326401601903857858994462628709299374380369177039396718513808936813785405219201809979317224225810700996718453023114699 | PO_9500702409243785354361902 | null | null | null | [
"QM-22_Acetaldehyde_triplet_25399"
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| [
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| 2025-07-02T19:18:54 | 9221563528459713145824194344077854458355964443635416988579877331444528266671861312407003355759747061836251344994451787918477248142630131753646548337979792 | CO_9221563528459713145824194 | QM-22_Acetaldehyde_triplet | [
"Bina Fu",
"Yong-Chang Han",
"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
"Piergiorgio Casavecchia"
]
| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1021/acs.jctc.6b00765']} | null | 343496222722225655833728380843869673520224204285892421532217288113425057358784041463744845380368731560879967576320354618707931961066007109916859039416336 | DS_0baqiwozmy40_0 | QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_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 | 12507509727104526990214452186428419386680292442994958362814574233449839558213772310755698483202877813501458742671472751656547145230652869344558006158508708 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,170.10768 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:56 | 12924122065652473000832193311260467711757513502956095756862364192669412020133869306818830272326954133326970725493444027847954603031811470979421963318349296 | PO_1292412206565247300083219 | null | null | null | [
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| [
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| 2025-07-02T19:18:53 | 6264388024560731187250085059514407516610360380949118595376858335887400904580943656493629043865473358811944289732961025464178168944662262045524622218840853 | CO_6264388024560731187250085 | QM-22_Acetaldehyde_triplet | [
"Bina Fu",
"Yong-Chang Han",
"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
"Piergiorgio Casavecchia"
]
| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed 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 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1021/acs.jctc.6b00765']} | null | 343496222722225655833728380843869673520224204285892421532217288113425057358784041463744845380368731560879967576320354618707931961066007109916859039416336 | DS_0baqiwozmy40_0 | QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0 |
C2H4O | C2H4O | A4B2C | [
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6,
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| [
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| [
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| 0 | 13198896412004505202784975280041007972187070089050602545135314906216911830170867694678158646987339401252091896076226277161749261419711890531249392122938244 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,171.174573 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:56 | 9756263913006527275654501525136824329869330219474396430290230741336947307829215810289191863447054441260089356963791356029465037209811716689696028110619368 | PO_9756263913006527275654501 | null | null | null | [
"QM-22_Acetaldehyde_triplet_25001"
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| 2025-07-02T19:18:53 | 6413442700670508270764225033356908255167430910130010504139933610788391937419883200510331094369697618011200824234226958058648305146563053897363979381942888 | CO_6413442700670508270764225 | QM-22_Acetaldehyde_triplet | [
"Bina Fu",
"Yong-Chang Han",
"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
"Piergiorgio Casavecchia"
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| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
[
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C2H4O | C2H4O | A4B2C | [
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| [
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| 0 | 1288268174393178536214210587100231078727092812989728069776282162178090705342138221012110540552649640929895447779721400351364623961300941664603568467902898 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,170.053323 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:56 | 1070281336352138336133679633693648400826704070318947707617247959426747141151578812130218537323883807608865637146888280551381500591337687707676124964928984 | PO_1070281336352138336133679 | null | null | null | [
"QM-22_Acetaldehyde_triplet_25151"
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| 2025-07-02T19:18:53 | 3598321695918783348704108660921792598201492053296217597159113853671705175708987981041409154337231605839639241124217308952957006228507383689910914198909818 | CO_3598321695918783348704108 | QM-22_Acetaldehyde_triplet | [
"Bina Fu",
"Yong-Chang Han",
"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
"Piergiorgio Casavecchia"
]
| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1021/acs.jctc.6b00765']} | null | 343496222722225655833728380843869673520224204285892421532217288113425057358784041463744845380368731560879967576320354618707931961066007109916859039416336 | DS_0baqiwozmy40_0 | QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0 |
C2H4O | C2H4O | A4B2C | [
1,
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6,
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| [
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| [
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| 3 | 7 | [
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| 0 | 2147621398346083245708999696188230478564016092868310136201081139047049879462891037587557744176208503847957072276035195523575279302546907567070542845338969 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,170.265626 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:56 | 6298441402178264806973944675459767935769827007304774896428651484963519673801498738259880438514277709980795955212348689572961172833871650148496570150648953 | PO_6298441402178264806973944 | null | null | null | [
"QM-22_Acetaldehyde_triplet_25123"
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| 2025-07-02T19:18:53 | 7285177613370562495656577312543500847959087397310844436247582485291145365568335109713731625170988800076217234861691986861700744777658618053076007341389749 | CO_7285177613370562495656577 | QM-22_Acetaldehyde_triplet | [
"Bina Fu",
"Yong-Chang Han",
"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
"Piergiorgio Casavecchia"
]
| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1021/acs.jctc.6b00765']} | null | 343496222722225655833728380843869673520224204285892421532217288113425057358784041463744845380368731560879967576320354618707931961066007109916859039416336 | DS_0baqiwozmy40_0 | QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0 |
C2H4O | C2H4O | A4B2C | [
1,
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6,
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8
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| [
"C",
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| [
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| 3 | 7 | [
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| [
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| 0 | 9372421210991029221368631842777430400894945031209614720528181404268078163412882426908266852461218723561425816717923220710311125765075229103692428547556088 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,170.780294 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:56 | 5137333205705307054002808988571480949191496598262902542368042931602445961415452554158039311972062413392521468696497636242172080309029796287665326702150502 | PO_5137333205705307054002808 | null | null | null | [
"QM-22_Acetaldehyde_triplet_25512"
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| [
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| 2025-07-02T19:18:54 | 206147696419684838839541910734425789794768110603882439352434944183412101121239951968850843634687975431482756157357860387424003196721268345150754630617270 | CO_2061476964196848388395419 | QM-22_Acetaldehyde_triplet | [
"Bina Fu",
"Yong-Chang Han",
"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
"Piergiorgio Casavecchia"
]
| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1021/acs.jctc.6b00765']} | null | 343496222722225655833728380843869673520224204285892421532217288113425057358784041463744845380368731560879967576320354618707931961066007109916859039416336 | DS_0baqiwozmy40_0 | QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_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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| [
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| 0 | 6852139444614977702117895392074326302395971519674525402370475362527158037806854567744346001369440553130451445272747681614635731721716983166095345619264037 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,170.571261 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:57 | 5477905798374149101041878506575970198976793999647226833424873701249249426633906869386582145747800505516719970422095438897238851788853847735427390857868868 | PO_5477905798374149101041878 | null | null | null | [
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| [
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| 2025-07-02T19:18:54 | 2085766157679600367441875246605619576516010256465924002730544554315233482237496050512511890759019666057348355681294145581690331767281976778837905430151934 | CO_2085766157679600367441875 | QM-22_Acetaldehyde_triplet | [
"Bina Fu",
"Yong-Chang Han",
"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
"Piergiorgio Casavecchia"
]
| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
[
0,
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| 2025 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1021/acs.jctc.6b00765']} | null | 343496222722225655833728380843869673520224204285892421532217288113425057358784041463744845380368731560879967576320354618707931961066007109916859039416336 | DS_0baqiwozmy40_0 | QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0 |
C2H4O | C2H4O | A4B2C | [
1,
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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| 0 | 3687974670657123898762758344305185248060119302510012393326738681675336329982750393654796458620184310912675791512378132513633162954749163162038741413968945 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,172.104858 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:57 | 1998716849209390597962949038575272098919259592576316480472298873539762165611682876083232802678377752514785004524256219290115686679672987738257352466449500 | PO_1998716849209390597962949 | null | null | null | [
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| [
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| 2025-07-02T19:18:54 | 2229582470598375379330309446204167341885593755687701915766951749731530562821003711724902708050458377989595541650242138038206298817203028115489773511519164 | CO_2229582470598375379330309 | QM-22_Acetaldehyde_triplet | [
"Bina Fu",
"Yong-Chang Han",
"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
"Piergiorgio Casavecchia"
]
| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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"O"
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| 3 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
[
0,
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| [
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| 2025 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1021/acs.jctc.6b00765']} | null | 343496222722225655833728380843869673520224204285892421532217288113425057358784041463744845380368731560879967576320354618707931961066007109916859039416336 | DS_0baqiwozmy40_0 | QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0 |
C2H4O | C2H4O | A4B2C | [
1,
1,
1,
1,
6,
6,
8
]
| [
"C",
"H",
"O"
]
| [
0.2857142857142857,
0.5714285714285714,
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]
| 3 | 7 | [
[
0,
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0
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[
0,
0,
0
],
[
0,
0,
0
]
]
| [
[
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[
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[
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[
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[
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[
-0.2543207,
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],
[
-0.2174473,
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| [
false,
false,
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| [
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| 0 | 6750559172763783156485870947582282609852773410446904581153753460019523857470881643190526635359051361420044784918955270312929385491960044756993590336681557 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,171.049039 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:56 | 9150071314044761021630205641189076609357387314010177796034189933165851334931504221876568318980989912034185602574293056742100500112931088475748590425599766 | PO_9150071314044761021630205 | null | null | null | [
"QM-22_Acetaldehyde_triplet_25016"
]
| [
"DS_0baqiwozmy40_0"
]
| 2025-07-02T19:18:53 | 1389345487084267741439218577209672497059368208589145751304623142158085621773040203876937323829311601787817759187711525814275834641606131997727266250775813 | CO_1389345487084267741439218 | QM-22_Acetaldehyde_triplet | [
"Bina Fu",
"Yong-Chang Han",
"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
"Piergiorgio Casavecchia"
]
| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
[
0,
0,
0
]
]
| [
0
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| 2025 | [
0.2857142857142857,
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]
| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1021/acs.jctc.6b00765']} | null | 343496222722225655833728380843869673520224204285892421532217288113425057358784041463744845380368731560879967576320354618707931961066007109916859039416336 | DS_0baqiwozmy40_0 | QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0 |
C2H4O | C2H4O | A4B2C | [
1,
1,
1,
1,
6,
6,
8
]
| [
"C",
"H",
"O"
]
| [
0.2857142857142857,
0.5714285714285714,
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| 3 | 7 | [
[
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[
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[
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| [
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[
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[
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[
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],
[
-1.9708838,
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| [
false,
false,
false
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| [
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| 0 | 10805396041302621417689930016856865235477799696191294144063083471506490247998069609579400867628298682228165138442077585903185145799062037567617974892959533 | 1 | MOLPRO | CCSD(T) | null | null | null | null | null | null | null | -4,170.902786 | null | null | null | {"basis-set": "aug-cc-pVTZ/cc-pVTZ ", "property_keys": {"energy": "no key in file"}, "hash": "1837970162499996356266255220973558018173861498228095040578065217750651609147341543988717836311000218176755111011844139606766175721641492622168680160478334", "id": "MD_1837970162499996356266255"} | MD_1837970162499996356266255 | 2025-07-02T19:18:56 | 8640990625360218061624821748751392595489662982727765446856876119062283220133775800269334495847037517691010709947318303102283610884963197522478901494630006 | PO_8640990625360218061624821 | null | null | null | [
"QM-22_Acetaldehyde_triplet_25036"
]
| [
"DS_0baqiwozmy40_0"
]
| 2025-07-02T19:18:53 | 3612628359162862776898657632051218575143125550222384600997019935710179550688489169327438897430448087667274034203490232422310341311668600704460621031950857 | CO_3612628359162862776898657 | QM-22_Acetaldehyde_triplet | [
"Bina Fu",
"Yong-Chang Han",
"Joel M. Bowman",
"Luca Angelucci",
"Nadia Balucani",
"Francesca Leonori",
"Piergiorgio Casavecchia"
]
| The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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 | 51,530 | 51,530 | 360,710 | 0 | 0 | 0 | 0 | 0 | 51,530 | -4,172.627301 | 7.655357 | 0 | 2025-07-02T15:20:06 | [
[
0,
0,
0
]
]
| [
0
]
| 2025 | [
0.2857142857142857,
0.5714285714285714,
0.14285714285714285
]
| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1021/acs.jctc.6b00765']} | null | 343496222722225655833728380843869673520224204285892421532217288113425057358784041463744845380368731560879967576320354618707931961066007109916859039416336 | DS_0baqiwozmy40_0 | QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0 |
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Cite this dataset
Fu, B., Han, Y., Bowman, J. M., Angelucci, L., Balucani, N., Leonori, F., and Casavecchia, P. QM-22 Acetaldehyde triplet. ColabFit, 2025. https://doi.org/None
View on the ColabFit Exchange
https://materials.colabfit.org/id/DS_0baqiwozmy40_0
Dataset Name
QM-22 Acetaldehyde triplet
Description
The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 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
Bina Fu, Yong-Chang Han, Joel M. Bowman, Luca Angelucci, Nadia Balucani, Francesca Leonori, Piergiorgio Casavecchia
Publication
https://doi.org/10.1021/acs.jctc.8b00298
Original data link
https://github.com/jmbowma/QM-22
License
Apache-2.0
Number of unique molecular configurations
51530
Number of atoms
360710
Elements included
C, H, O
Properties included
energy
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