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int32 | software
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string | adsorption_energy
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float64 | electronic_band_gap_type
string | energy
float64 | formation_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | property_object_metadata
string | property_object_metadata_id
string | property_object_last_modified
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string | configuration_metadata
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string | configuration_labels
list | configuration_names
list | configuration_dataset_ids
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
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string | dataset_total_elements_ratios
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string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
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| The Tropolone set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 2025-07-01T14:52:09 | 12193227402319584815091785093519999944406333854275363148911911161687950545696515569306139944772866559063710831916969766864797294266671339711923837620793944 | CO_1219322740231958481509178 | QM-22_Tropolone | [
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| The Tropolone set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 2025-07-01T14:52:09 | 7721143406698724687260474136052056655828922038410585068855001894807410486907660908310900179282010879694951739466648064022469399945052714484958995534734810 | CO_7721143406698724687260474 | QM-22_Tropolone | [
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| The Tropolone set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| The Tropolone set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| The Tropolone set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| The Tropolone set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| The Tropolone set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| The Tropolone set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| The Tropolone set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| The Tropolone set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| The Tropolone set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| The Tropolone set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| The Tropolone set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| The Tropolone set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 2025-07-01T14:52:09 | 717049352550337953835883429063811606231702305483833315412776221321076464902886132743082784400851182113308391938298167608348221014814000987169779337215746 | CO_7170493525503379538358834 | QM-22_Tropolone | [
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| The Tropolone set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| The Tropolone set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| The Tropolone set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 2025-07-01T14:52:09 | 3614586578218225696146445566058902642983287656323311631885623149523023503151609152843861485626509119043437822340925134127237419339486498563743505754313476 | CO_3614586578218225696146445 | QM-22_Tropolone | [
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| The Tropolone set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 6,768 | 6,768 | 101,520 | 0 | 6,768 | 0 | 0 | 0 | 6,768 | -11,442.70599 | 3.160005 | 0 | 2025-07-01T10:52:55 | [
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| 2025-07-01T14:52:09 | 6918732828010371143745197775822946022495348693024147529406005266843922572122541856580275812627121972285421837413757802174238356970958890677379591170819073 | CO_6918732828010371143745197 | QM-22_Tropolone | [
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"Qi Yu"
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| The Tropolone set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 6,768 | 6,768 | 101,520 | 0 | 6,768 | 0 | 0 | 0 | 6,768 | -11,442.70599 | 3.160005 | 0 | 2025-07-01T10:52:55 | [
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| 2025-07-01T14:52:09 | 2222946882118484676442756981300237467981651446734801989297494555814535141034912524366682513678873730851564242384152137505601868804027654209950765882307816 | CO_2222946882118484676442756 | QM-22_Tropolone | [
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"Apurba Nandi",
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"Qi Yu"
]
| The Tropolone set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 6,768 | 6,768 | 101,520 | 0 | 6,768 | 0 | 0 | 0 | 6,768 | -11,442.70599 | 3.160005 | 0 | 2025-07-01T10:52:55 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0011973', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 2379836266674712686147889274952550966050667157771819261924170896106882200248956226623569840909766150546217779315533619913555470508688289957470740587758898 | DS_59dh6cfjgbql_0 | QM-22_Tropolone__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_59dh6cfjgbql_0 |
C7H6O2 | C7H6O2 | A7B6C2 | [
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| 0 | 5038792763902044735648006022051952961419889897623388820997365356381792246290637305663501188535315223006132770144348686623583857294759381771631986695581116 | 1 | Gaussian 16 | B3LYP | null | [[-1.7950929400615891, -0.11711375779856967, 0.9359227587004201], [3.230771342194263, -0.07572927820415085, 0.4235481400041619], [-3.023298728104301, 1.815240105947639, -1.1671420833727664], [-3.4510377665763374, -3.957375434596173, -3.4323561296023652], [2.4554551256375414, 1.1967097719497926, 2.8304505498948718], [1.0520492128108527, 1.6609996157097424, 1.6720245068939417], [1.4307573103121154, 2.5128215836836816, -0.8682718872361839], [2.4706503464627785, -2.9848504485407488, 0.33409431209356183], [0.15125801034664882, -5.275934936723568, -0.7313709180211971], [-1.1669261106909865, 0.22495611690072567, -0.7414342165508043], [1.3076991615578861, 0.03263758598232807, 0.03978011110119583], [-0.604152724039348, -0.7223823406937813, -0.1106448617585872], [-0.5225459035667552, 2.5187762590527596, 0.4914201263568873], [-1.8442730050269245, 3.868425542943059, 0.9374654207131345], [0.30797190201159763, -0.6993452546372458, -0.6136915174846321]] | null | null | null | null | null | -11,441.341844 | null | 6.273081 | 3.044636 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T14:52:12 | 12984700834490032999608647216490177117397081281311274053517432906016154532071531091600927528109055152647919030869990333514170527542432263801523124272892716 | PO_1298470083449003299960864 | null | null | null | [
"QM-22_Tropolone_433"
]
| [
"DS_59dh6cfjgbql_0"
]
| 2025-07-01T14:52:09 | 4870339111764061635993995625195066670521351475234061169602983715474548404909305488792233711076818908249210614595533403635572508697206973508388420255009569 | CO_4870339111764061635993995 | QM-22_Tropolone | [
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
]
| The Tropolone set of the QM-22 datasets. QM-22 consists of CHON molecules of 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 | 6,768 | 6,768 | 101,520 | 0 | 6,768 | 0 | 0 | 0 | 6,768 | -11,442.70599 | 3.160005 | 0 | 2025-07-01T10:52:55 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0011973', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 2379836266674712686147889274952550966050667157771819261924170896106882200248956226623569840909766150546217779315533619913555470508688289957470740587758898 | DS_59dh6cfjgbql_0 | QM-22_Tropolone__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_59dh6cfjgbql_0 |
C7H6O2 | C7H6O2 | A7B6C2 | [
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| 0 | 7774765932502922017284570233574914171123380986907463790048208381930435511322484559740531473577784212952553447173383515280551821304784164125906774750926268 | 1 | Gaussian 16 | B3LYP | null | [[0.2421259451022372, -0.5851831234896697, 0.17065955625988716], [2.109132645989863, 1.1635065432294693, -0.30216120843037336], [0.2776071713946688, -2.582693888446227, 0.37607014545952117], [-0.20323543576170663, -4.418610807570948, 1.6535537003950407], [-0.05137578723009922, 2.645979026414481, -1.5302898633724495], [6.257114256670321, 1.4523700051102444, 0.5455727052098724], [-0.6833581339788154, 1.5901965715328596, 1.8953299754410624], [-3.4842769907436235, 0.7229274146049404, -0.3451860519649784], [2.528402470012097, -0.400881292830678, 0.6269069887268857], [0.20752917836376178, 0.7907582633039932, -0.5915080377417988], [-0.04172900744392505, 0.42775960729887236, -0.6299460328919332], [-1.519511798110285, -0.24892908457830779, 0.09817501048914565], [-0.8898691554141857, 0.5383427625769509, -0.26068416911519166], [-7.6680689289458925, -1.6956272356884723, -2.8611598083613066], [2.9176366646467815, 0.6005634637564324, 1.1548727781649777]] | null | null | null | null | null | -11,441.003214 | null | 8.358269 | 2.976767 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T14:52:12 | 6243776369836582477590190247419994654316792834309106786011746372310616370788802463174938264613326245123645393008836944715006229345353274631426372847349021 | PO_6243776369836582477590190 | null | null | null | [
"QM-22_Tropolone_519"
]
| [
"DS_59dh6cfjgbql_0"
]
| 2025-07-01T14:52:09 | 11284805884651763945755747204236981293427629727303965886328295485775804667651301399472714837122355344169593184150665966514326008236174151240928354277074447 | CO_1128480588465176394575574 | QM-22_Tropolone | [
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
]
| The Tropolone set of the QM-22 datasets. QM-22 consists of CHON molecules of 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 | 6,768 | 6,768 | 101,520 | 0 | 6,768 | 0 | 0 | 0 | 6,768 | -11,442.70599 | 3.160005 | 0 | 2025-07-01T10:52:55 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0011973', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 2379836266674712686147889274952550966050667157771819261924170896106882200248956226623569840909766150546217779315533619913555470508688289957470740587758898 | DS_59dh6cfjgbql_0 | QM-22_Tropolone__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_59dh6cfjgbql_0 |
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