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
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C2H4O
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A4B2C
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[
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[
"C",
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[
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[
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[
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MOLPRO
|
CCSD(T)
| null | null | null | null | null | null | null | -4,172.127147 | null | null | null |
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|
MD_1837970162499996356266255
| 2025-07-02T19:18:56 |
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|
PO_2094039024958579568202165
| null | null | null |
[
"QM-22_Acetaldehyde_triplet_25498"
] |
[
"DS_0baqiwozmy40_0"
] | 2025-07-02T19:18:54 |
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|
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 |
[
[
0,
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]
] |
[
0
] |
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 |
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|
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
] |
[
"C",
"H",
"O"
] |
[
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[
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[
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[
false,
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[
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| 1 |
MOLPRO
|
CCSD(T)
| null | null | null | null | null | null | null | -4,172.139768 | null | null | null |
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|
MD_1837970162499996356266255
| 2025-07-02T19:18:57 |
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|
PO_6180925799897811751442848
| null | null | null |
[
"QM-22_Acetaldehyde_triplet_25592"
] |
[
"DS_0baqiwozmy40_0"
] | 2025-07-02T19:18:54 |
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|
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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]
] |
[
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 |
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|
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",
"H",
"O"
] |
[
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[
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[
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[
false,
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[
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| 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 |
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|
PO_1278543867501901887160911
| null | null | null |
[
"QM-22_Acetaldehyde_triplet_25009"
] |
[
"DS_0baqiwozmy40_0"
] | 2025-07-02T19:18:53 |
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|
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 |
[
[
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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 |
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|
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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[
"C",
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[
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[
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| 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 |
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PO_1069930148857756997695047
| null | null | null |
[
"QM-22_Acetaldehyde_triplet_25281"
] |
[
"DS_0baqiwozmy40_0"
] | 2025-07-02T19:18:53 |
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|
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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] |
[
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 |
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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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[
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[
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[
false,
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false
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[
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| 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 |
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|
PO_2286903574816582440193409
| null | null | null |
[
"QM-22_Acetaldehyde_triplet_25093"
] |
[
"DS_0baqiwozmy40_0"
] | 2025-07-02T19:18:53 |
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|
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 |
[
[
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[
0
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2025
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[
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Apache-2.0
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{'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']}
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DS_0baqiwozmy40_0
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QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0
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C2H4O
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C2H4O
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A4B2C
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[
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| 1 |
MOLPRO
|
CCSD(T)
| null | null | null | null | null | null | null | -4,172.16375 | null | null | null |
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MD_1837970162499996356266255
| 2025-07-02T19:18:56 |
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PO_4517398445307996117518345
| null | null | null |
[
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] |
[
"DS_0baqiwozmy40_0"
] | 2025-07-02T19:18:54 |
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CO_2547190177373525964108547
|
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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[
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']}
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DS_0baqiwozmy40_0
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QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0
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C2H4O
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C2H4O
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A4B2C
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[
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| 1 |
MOLPRO
|
CCSD(T)
| null | null | null | null | null | null | null | -4,170.762101 | null | null | null |
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MD_1837970162499996356266255
| 2025-07-02T19:18:57 |
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PO_4023374558665818195036323
| null | null | null |
[
"QM-22_Acetaldehyde_triplet_25617"
] |
[
"DS_0baqiwozmy40_0"
] | 2025-07-02T19:18:54 |
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|
CO_6917987650982465551857329
|
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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[
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']}
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|
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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[
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| 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 |
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|
PO_2324583978168572036363360
| null | null | null |
[
"QM-22_Acetaldehyde_triplet_25007"
] |
[
"DS_0baqiwozmy40_0"
] | 2025-07-02T19:18:53 |
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|
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",
"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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[
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 |
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|
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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"O"
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[
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[
false,
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[
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| 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 |
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|
PO_5447414019436336527760033
| null | null | null |
[
"QM-22_Acetaldehyde_triplet_25108"
] |
[
"DS_0baqiwozmy40_0"
] | 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",
"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
|
[
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 |
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|
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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[
"C",
"H",
"O"
] |
[
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] | 3 | 7 |
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[
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[
false,
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[
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| 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 |
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|
PO_7727026079547033331880009
| null | null | null |
[
"QM-22_Acetaldehyde_triplet_25136"
] |
[
"DS_0baqiwozmy40_0"
] | 2025-07-02T19:18:53 |
3486158993739748088293346481488448130719875049239772768365010404829136466945080526016868427831126527217289081892631222054110409974652720746845063858332390
|
CO_3486158993739748088293346
|
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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] |
[
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 |
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|
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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MOLPRO
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CCSD(T)
| null | null | null | null | null | null | null | -4,169.327309 | null | null | null |
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MD_1837970162499996356266255
| 2025-07-02T19:18:56 |
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| null | null | null |
[
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[
"DS_0baqiwozmy40_0"
] | 2025-07-02T19:18:53 |
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CO_8764116822229844041988063
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QM-22_Acetaldehyde_triplet
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[
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"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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2025
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[
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Apache-2.0
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{'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']}
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C2H4O
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MOLPRO
|
CCSD(T)
| null | null | null | null | null | null | null | -4,172.14499 | null | null | null |
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MD_1837970162499996356266255
| 2025-07-02T19:18:56 |
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PO_1287941257742757706448719
| null | null | null |
[
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[
"DS_0baqiwozmy40_0"
] | 2025-07-02T19:18:54 |
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CO_7283090239917265848638446
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QM-22_Acetaldehyde_triplet
|
[
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"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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2025
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[
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Apache-2.0
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{'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']}
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DS_0baqiwozmy40_0
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QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0
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C2H4O
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| 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"}
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MD_1837970162499996356266255
| 2025-07-02T19:18:56 |
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PO_3192058495117877559555088
| null | null | null |
[
"QM-22_Acetaldehyde_triplet_25486"
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[
"DS_0baqiwozmy40_0"
] | 2025-07-02T19:18:54 |
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CO_1087929332540865342217076
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QM-22_Acetaldehyde_triplet
|
[
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"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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2025
|
[
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Apache-2.0
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{'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']}
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DS_0baqiwozmy40_0
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QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0
|
C2H4O
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C2H4O
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[
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| 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"}
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MD_1837970162499996356266255
| 2025-07-02T19:18:56 |
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PO_8705462783051983423175538
| null | null | null |
[
"QM-22_Acetaldehyde_triplet_25018"
] |
[
"DS_0baqiwozmy40_0"
] | 2025-07-02T19:18:53 |
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|
CO_2636708692195714423523699
|
QM-22_Acetaldehyde_triplet
|
[
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"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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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']}
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DS_0baqiwozmy40_0
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QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0
|
C2H4O
|
C2H4O
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| 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"}
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MD_1837970162499996356266255
| 2025-07-02T19:18:56 |
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|
PO_8876508991756789201213168
| null | null | null |
[
"QM-22_Acetaldehyde_triplet_25283"
] |
[
"DS_0baqiwozmy40_0"
] | 2025-07-02T19:18:53 |
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|
CO_1108765354923102429992029
|
QM-22_Acetaldehyde_triplet
|
[
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"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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2025
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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']}
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DS_0baqiwozmy40_0
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QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0
|
C2H4O
|
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|
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[
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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 |
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PO_5799322873782189851188828
| null | null | null |
[
"QM-22_Acetaldehyde_triplet_25378"
] |
[
"DS_0baqiwozmy40_0"
] | 2025-07-02T19:18:54 |
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|
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",
"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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[
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']}
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|
DS_0baqiwozmy40_0
|
QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0
|
C2H4O
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C2H4O
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A4B2C
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[
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[
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| 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"}
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MD_1837970162499996356266255
| 2025-07-02T19:18:57 |
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PO_4640815837634471781066528
| null | null | null |
[
"QM-22_Acetaldehyde_triplet_25562"
] |
[
"DS_0baqiwozmy40_0"
] | 2025-07-02T19:18:54 |
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|
CO_3831396115989404428354922
|
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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] |
[
0
] |
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']}
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|
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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[
"C",
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"O"
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[
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false,
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| 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 |
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|
PO_8220258459657925338165705
| null | null | null |
[
"QM-22_Acetaldehyde_triplet_25235"
] |
[
"DS_0baqiwozmy40_0"
] | 2025-07-02T19:18:53 |
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|
CO_7775216246331086615601319
|
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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] |
[
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 |
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|
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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[
"C",
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"O"
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[
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[
false,
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[
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| 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 |
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|
PO_1253249517829606756121232
| null | null | null |
[
"QM-22_Acetaldehyde_triplet_25241"
] |
[
"DS_0baqiwozmy40_0"
] | 2025-07-02T19:18:53 |
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|
CO_7328284016469501012916061
|
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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] |
[
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 |
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|
DS_0baqiwozmy40_0
|
QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0
|
C2H4O
|
C2H4O
|
A4B2C
|
[
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[
"C",
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"O"
] |
[
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[
false,
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[
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| 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 |
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|
PO_1943708406501221532757222
| null | null | null |
[
"QM-22_Acetaldehyde_triplet_25341"
] |
[
"DS_0baqiwozmy40_0"
] | 2025-07-02T19:18:54 |
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|
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.
|
[
"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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] |
[
0
] |
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 |
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|
DS_0baqiwozmy40_0
|
QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0
|
C2H4O
|
C2H4O
|
A4B2C
|
[
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1,
1,
6,
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] |
[
"C",
"H",
"O"
] |
[
0.2857142857142857,
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] | 3 | 7 |
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[
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[
false,
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[
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| 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 |
[
"QM-22_Acetaldehyde_triplet_25524"
] |
[
"DS_0baqiwozmy40_0"
] | 2025-07-02T19:18:54 |
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CO_8037172544799919770118450
|
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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[
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']}
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DS_0baqiwozmy40_0
|
QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0
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C2H4O
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C2H4O
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A4B2C
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[
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[
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| 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"}
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MD_1837970162499996356266255
| 2025-07-02T19:18:56 |
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PO_2409559236443334731735478
| null | null | null |
[
"QM-22_Acetaldehyde_triplet_25133"
] |
[
"DS_0baqiwozmy40_0"
] | 2025-07-02T19:18:53 |
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|
CO_9132205608596039374465440
|
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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[
0
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2025
|
[
0.2857142857142857,
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0.14285714285714285
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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 |
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|
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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[
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[
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false,
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| 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"}
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MD_1837970162499996356266255
| 2025-07-02T19:18:56 |
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|
PO_7657344112090681541591441
| null | null | null |
[
"QM-22_Acetaldehyde_triplet_25174"
] |
[
"DS_0baqiwozmy40_0"
] | 2025-07-02T19:18:53 |
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|
CO_7411936589398581495332231
|
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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] |
[
0
] |
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 |
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|
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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[
"C",
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"O"
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[
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[
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false,
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| 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 |
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|
PO_8493038824100997670085006
| null | null | null |
[
"QM-22_Acetaldehyde_triplet_25327"
] |
[
"DS_0baqiwozmy40_0"
] | 2025-07-02T19:18:54 |
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|
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.
|
[
"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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] |
[
0
] |
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 |
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|
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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[
"C",
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"O"
] |
[
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] | 3 | 7 |
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[
false,
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false
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[
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| 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 |
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|
PO_1214798739002121170224358
| null | null | null |
[
"QM-22_Acetaldehyde_triplet_25013"
] |
[
"DS_0baqiwozmy40_0"
] | 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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]
] |
[
0
] |
2025
|
[
0.2857142857142857,
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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 |
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|
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,
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[
"C",
"H",
"O"
] |
[
0.2857142857142857,
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] | 3 | 7 |
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[
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[
false,
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[
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| 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 |
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|
PO_1955091323830030732927431
| null | null | null |
[
"QM-22_Acetaldehyde_triplet_25076"
] |
[
"DS_0baqiwozmy40_0"
] | 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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[
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2025
|
[
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Apache-2.0
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{'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']}
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DS_0baqiwozmy40_0
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QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0
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C2H4O
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C2H4O
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MOLPRO
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CCSD(T)
| null | null | null | null | null | null | null | -4,172.152651 | null | null | null |
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MD_1837970162499996356266255
| 2025-07-02T19:18:56 |
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| null | null | null |
[
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[
"DS_0baqiwozmy40_0"
] | 2025-07-02T19:18:54 |
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CO_2759098241912906020787244
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QM-22_Acetaldehyde_triplet
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[
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"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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2025
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[
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Apache-2.0
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{'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']}
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DS_0baqiwozmy40_0
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MOLPRO
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CCSD(T)
| null | null | null | null | null | null | null | -4,169.881965 | null | null | null |
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MD_1837970162499996356266255
| 2025-07-02T19:18:56 |
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PO_8086736903178510900852860
| null | null | null |
[
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[
"DS_0baqiwozmy40_0"
] | 2025-07-02T19:18:53 |
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|
CO_1220855432723155058670010
|
QM-22_Acetaldehyde_triplet
|
[
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"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 |
[
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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']}
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DS_0baqiwozmy40_0
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QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0
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C2H4O
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| 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"}
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MD_1837970162499996356266255
| 2025-07-02T19:18:56 |
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PO_7387215354547799633601164
| null | null | null |
[
"QM-22_Acetaldehyde_triplet_25201"
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[
"DS_0baqiwozmy40_0"
] | 2025-07-02T19:18:53 |
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|
CO_7539856607001904089142627
|
QM-22_Acetaldehyde_triplet
|
[
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"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']}
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|
DS_0baqiwozmy40_0
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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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| 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 |
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|
PO_1123632727228078682282356
| null | null | null |
[
"QM-22_Acetaldehyde_triplet_25398"
] |
[
"DS_0baqiwozmy40_0"
] | 2025-07-02T19:18:54 |
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|
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.
|
[
"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 |
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|
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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[
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"O"
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[
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[
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[
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| 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 |
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|
PO_3758777750052547910322442
| null | null | null |
[
"QM-22_Acetaldehyde_triplet_25422"
] |
[
"DS_0baqiwozmy40_0"
] | 2025-07-02T19:18:54 |
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|
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.
|
[
"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 |
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|
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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MOLPRO
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CCSD(T)
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MD_1837970162499996356266255
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[
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CO_7673466871205932567067201
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QM-22_Acetaldehyde_triplet
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[
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"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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[
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2025
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Apache-2.0
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{'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']}
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C2H4O
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MOLPRO
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CCSD(T)
| null | null | null | null | null | null | null | -4,170.680806 | null | null | null |
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MD_1837970162499996356266255
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PO_1178647957610661494628144
| null | null | null |
[
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[
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CO_1184313083482919248293388
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QM-22_Acetaldehyde_triplet
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[
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"Joel M. Bowman",
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"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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2025
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[
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Apache-2.0
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{'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']}
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DS_0baqiwozmy40_0
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C2H4O
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| 1 |
MOLPRO
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CCSD(T)
| null | null | null | null | null | null | null | -4,170.812428 | null | null | null |
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MD_1837970162499996356266255
| 2025-07-02T19:18:56 |
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PO_1166115546443237626274113
| null | null | null |
[
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[
"DS_0baqiwozmy40_0"
] | 2025-07-02T19:18:53 |
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CO_6400486175391504331944364
|
QM-22_Acetaldehyde_triplet
|
[
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"Yong-Chang Han",
"Joel M. Bowman",
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"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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"H",
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2025
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[
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Apache-2.0
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{'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']}
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DS_0baqiwozmy40_0
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QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0
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C2H4O
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C2H4O
|
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| 1 |
MOLPRO
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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"}
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MD_1837970162499996356266255
| 2025-07-02T19:18:56 |
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PO_2895327952758734809836229
| null | null | null |
[
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] |
[
"DS_0baqiwozmy40_0"
] | 2025-07-02T19:18:53 |
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|
CO_3802152279687743614011585
|
QM-22_Acetaldehyde_triplet
|
[
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"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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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']}
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DS_0baqiwozmy40_0
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QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0
|
C2H4O
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C2H4O
|
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| 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 |
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|
PO_9100846970030815512724361
| null | null | null |
[
"QM-22_Acetaldehyde_triplet_25090"
] |
[
"DS_0baqiwozmy40_0"
] | 2025-07-02T19:18:53 |
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|
CO_6980382067654415564403576
|
QM-22_Acetaldehyde_triplet
|
[
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"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 |
[
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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']}
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DS_0baqiwozmy40_0
|
QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0
|
C2H4O
|
C2H4O
|
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[
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| 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"}
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MD_1837970162499996356266255
| 2025-07-02T19:18:56 |
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PO_9500702409243785354361902
| null | null | null |
[
"QM-22_Acetaldehyde_triplet_25399"
] |
[
"DS_0baqiwozmy40_0"
] | 2025-07-02T19:18:54 |
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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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[
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']}
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DS_0baqiwozmy40_0
|
QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0
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C2H4O
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C2H4O
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A4B2C
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| 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"}
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MD_1837970162499996356266255
| 2025-07-02T19:18:56 |
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PO_1292412206565247300083219
| null | null | null |
[
"QM-22_Acetaldehyde_triplet_25141"
] |
[
"DS_0baqiwozmy40_0"
] | 2025-07-02T19:18:53 |
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|
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.
|
[
"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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[
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']}
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|
DS_0baqiwozmy40_0
|
QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0
|
C2H4O
|
C2H4O
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A4B2C
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[
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| 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"}
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MD_1837970162499996356266255
| 2025-07-02T19:18:56 |
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|
PO_9756263913006527275654501
| null | null | null |
[
"QM-22_Acetaldehyde_triplet_25001"
] |
[
"DS_0baqiwozmy40_0"
] | 2025-07-02T19:18:53 |
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|
CO_6413442700670508270764225
|
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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] |
[
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']}
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|
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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[
"C",
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[
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| 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 |
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|
PO_1070281336352138336133679
| null | null | null |
[
"QM-22_Acetaldehyde_triplet_25151"
] |
[
"DS_0baqiwozmy40_0"
] | 2025-07-02T19:18:53 |
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|
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",
"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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] |
[
0
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2025
|
[
0.2857142857142857,
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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 |
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|
DS_0baqiwozmy40_0
|
QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0
|
C2H4O
|
C2H4O
|
A4B2C
|
[
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[
"C",
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"O"
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[
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[
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[
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| 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 |
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|
PO_6298441402178264806973944
| null | null | null |
[
"QM-22_Acetaldehyde_triplet_25123"
] |
[
"DS_0baqiwozmy40_0"
] | 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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] |
[
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 |
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|
DS_0baqiwozmy40_0
|
QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0
|
C2H4O
|
C2H4O
|
A4B2C
|
[
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[
"C",
"H",
"O"
] |
[
0.2857142857142857,
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] | 3 | 7 |
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[
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[
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| 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 |
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|
PO_5137333205705307054002808
| null | null | null |
[
"QM-22_Acetaldehyde_triplet_25512"
] |
[
"DS_0baqiwozmy40_0"
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CO_2061476964196848388395419
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QM-22_Acetaldehyde_triplet
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[
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"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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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']}
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DS_0baqiwozmy40_0
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MOLPRO
|
CCSD(T)
| null | null | null | null | null | null | null | -4,170.571261 | null | null | null |
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[
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[
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] | 2025-07-02T19:18:54 |
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CO_2085766157679600367441875
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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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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']}
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DS_0baqiwozmy40_0
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QM-22_Acetaldehyde_triplet__Fu-Han-Bowman-Angelucci-Balucani-Leonori-Casavecchia__DS_0baqiwozmy40_0
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C2H4O
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MOLPRO
|
CCSD(T)
| null | null | null | null | null | null | null | -4,172.104858 | null | null | null |
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MD_1837970162499996356266255
| 2025-07-02T19:18:57 |
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| null | null | null |
[
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] |
[
"DS_0baqiwozmy40_0"
] | 2025-07-02T19:18:54 |
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|
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.
|
[
"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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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 |
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|
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,
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6,
6,
8
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[
"C",
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"O"
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[
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| 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 |
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|
PO_9150071314044761021630205
| null | null | null |
[
"QM-22_Acetaldehyde_triplet_25016"
] |
[
"DS_0baqiwozmy40_0"
] | 2025-07-02T19:18:53 |
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|
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 |
[
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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 |
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|
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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6,
6,
8
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[
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"H",
"O"
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[
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[
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| 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 |
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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,
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0
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] |
[
0
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2025
|
[
0.2857142857142857,
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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
|
End of preview. Expand
in Data Studio
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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