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 |
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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"Joel M. Bowman",
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]
| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 2025-07-02T19:08:25 | 2831631863360692121885752885106047392256023159468480009574419473081742006936289302949897336838515698883123900505280982446664891092244574918326607423802697 | CO_2831631863360692121885752 | QM-22_Hydronium | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 2025-07-02T19:08:25 | 10863166176836045523441608298171666759391726172112457866461406302661226846980618905326386426711176292952193555216819190668537019757582454483865412462133139 | CO_1086316617683604552344160 | QM-22_Hydronium | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 2025-07-02T19:08:24 | 9046559377762094812174340150465386749539456336631074601149909862704003773632051868645544266818408259562293991336999470414304810380587068709477362098336618 | CO_9046559377762094812174340 | QM-22_Hydronium | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 2 | 32,141 | 32,141 | 128,564 | 0 | 0 | 0 | 0 | 0 | 32,141 | 1.312836 | 0.393227 | 0 | 2025-07-02T15:18:23 | [
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| 2025-07-02T19:08:25 | 12793162594182700850976582015758152111785760151431279660370447555849372717003009293325393392449919126584310437077565276701083180866157857606163076558682654 | CO_1279316259418270085097658 | QM-22_Hydronium | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 2025-07-02T19:08:25 | 4778674014402020379729396485815429520596230130270781390638342343919872785077425208268736198740619734536876711561698904768306917498018735243236932228146674 | CO_4778674014402020379729396 | QM-22_Hydronium | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 2025-07-02T19:08:25 | 9747536843373113286981244273239150466732605919258505410846435756133602590411157567475522064835691228028477816748489709377630326109507923039676739331589073 | CO_9747536843373113286981244 | QM-22_Hydronium | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 2025-07-02T19:08:24 | 3600973534670616528884826964575434920889177604026033394550968622193383745076816389115875105488623407718191078716885645448015971465795103689309305997018205 | CO_3600973534670616528884826 | QM-22_Hydronium | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 2025-07-02T19:08:24 | 9104657129022499958030784321484650460083743834266333659907484962215440221479030877537464632123500974190539736324614699950456279798484208770491730738505869 | CO_9104657129022499958030784 | QM-22_Hydronium | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 2 | 32,141 | 32,141 | 128,564 | 0 | 0 | 0 | 0 | 0 | 32,141 | 1.312836 | 0.393227 | 0 | 2025-07-02T15:18:23 | [
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| 0 | 8194903668145298522145820974800959626866693501761837973897196718089612965631446993617965691479180880852116549098620194399379613073115720382612197477206397 | 1 | MOLPRO | CCSD(T)/MRCI | null | null | null | null | null | null | null | 1.871987 | null | null | null | {"basis-set": "F12/aug-cc-pVQZ(CCSD(T))/aug-cc-pVTZ(MRCI)", "property_keys": {"energy": "no key in file"}, "hash": "5229292886024330235867828778766792618981318748319695197978874432019496065444059421174724435403766588296482297565053154399345779657846130493772050992429203", "id": "MD_5229292886024330235867828"} | MD_5229292886024330235867828 | 2025-07-02T19:08:27 | 2575005270879625462053777043802510448110288198517420534992163563180140397739495543138044522611319764068332729477932196488299028856262351754081058608431991 | PO_2575005270879625462053777 | null | null | null | [
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| 2025-07-02T19:08:25 | 9764398504372704397016440731459261772736327278709599126653089254281450496437382189740004101150963072108998417002506824971397673530859183114959351804519257 | CO_9764398504372704397016440 | QM-22_Hydronium | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 2 | 32,141 | 32,141 | 128,564 | 0 | 0 | 0 | 0 | 0 | 32,141 | 1.312836 | 0.393227 | 0 | 2025-07-02T15:18:23 | [
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| 2025-07-02T19:08:25 | 4599395080378134553023601081394976641422828538966406416272595783357656776377576021574172742781839643821158160715240567830031710576311028109150870702166118 | CO_4599395080378134553023601 | QM-22_Hydronium | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 2 | 32,141 | 32,141 | 128,564 | 0 | 0 | 0 | 0 | 0 | 32,141 | 1.312836 | 0.393227 | 0 | 2025-07-02T15:18:23 | [
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| 2025-07-02T19:08:24 | 3333445815881230119274767152663207534532503573150382131280212304996960607569963265763790032409159413603478182780687644152630618588672982337231527787272502 | CO_3333445815881230119274767 | QM-22_Hydronium | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 2025-07-02T19:08:25 | 11988321054452764144901989857832297059268844086896780969839009605819020028821330057295782951559010792432647437733982699233959481804091368264853196974481450 | CO_1198832105445276414490198 | QM-22_Hydronium | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 2025-07-02T19:08:25 | 8999698797035911164697037117054956500504450343116890604116846975545176738068545432910565618571700811871221051402442392804782708006007428731787356724599245 | CO_8999698797035911164697037 | QM-22_Hydronium | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 2025-07-02T19:08:25 | 5260209868829927486149808741577096406578242135649268841229571133196591832256585369148183073898962303540151774392551694834720367773701940034001974994486309 | CO_5260209868829927486149808 | QM-22_Hydronium | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 2025-07-02T19:08:25 | 4233548655663398305534599764881772777299377739826120717759912182611881885629636409297484950740633936987129318594508799897201870676461138247861133489774217 | CO_4233548655663398305534599 | QM-22_Hydronium | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 2 | 32,141 | 32,141 | 128,564 | 0 | 0 | 0 | 0 | 0 | 32,141 | 1.312836 | 0.393227 | 0 | 2025-07-02T15:18:23 | [
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| 2025-07-02T19:08:25 | 11502741036453908554494535070581205672516121144306253937894936884032229644872272377011371761921719144563226801766871656822753482974068562205177614819249712 | CO_1150274103645390855449453 | QM-22_Hydronium | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 2025-07-02T19:08:25 | 7367251127849837270768087931461274390168174275385490920763264831796766389166293794109987212484696472355617677309236385900132015722940155929008560507168380 | CO_7367251127849837270768087 | QM-22_Hydronium | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 2025-07-02T19:08:25 | 7636806874757942284492225472674351478636441084373177889511786093880110894914456179417102984662371419437150808731461481454304455123562571881022762471338135 | CO_7636806874757942284492225 | QM-22_Hydronium | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 2025-07-02T19:08:25 | 9032093557195946257511939357602964428340417473194951259952245130043840418641146912488962759449122012702937913822587766926717519171181285564625375530897428 | CO_9032093557195946257511939 | QM-22_Hydronium | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 2025-07-02T19:08:25 | 9155078248725332037142285968012630044471442618225562680091310971824111349444083889629968237062551577146721918433411066070389850031815879344602084789131053 | CO_9155078248725332037142285 | QM-22_Hydronium | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 2 | 32,141 | 32,141 | 128,564 | 0 | 0 | 0 | 0 | 0 | 32,141 | 1.312836 | 0.393227 | 0 | 2025-07-02T15:18:23 | [
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| 2025-07-02T19:08:25 | 8022526692732390183130957628194116047226565603418776516143182415555366313875652369903107250143547015340925542261475209374500000337594100180226758134218298 | CO_8022526692732390183130957 | QM-22_Hydronium | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 2025-07-02T19:08:24 | 3957800786656437540772743507153234022833224529712116611917158992960424308001495215103740362848346974999304624916594945636076375167461366104785644879674765 | CO_3957800786656437540772743 | QM-22_Hydronium | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 2 | 32,141 | 32,141 | 128,564 | 0 | 0 | 0 | 0 | 0 | 32,141 | 1.312836 | 0.393227 | 0 | 2025-07-02T15:18:23 | [
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| 2025-07-02T19:08:25 | 11736208608686631344169515337928690515729648512201869077635116109266546640674403466851207648751285592167578393699228785446938784556734956363869269531379012 | CO_1173620860868663134416951 | QM-22_Hydronium | [
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]
| The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"H",
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| 2 | 32,141 | 32,141 | 128,564 | 0 | 0 | 0 | 0 | 0 | 32,141 | 1.312836 | 0.393227 | 0 | 2025-07-02T15:18:23 | [
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End of preview. Expand
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Cite this dataset
Qu, C., Yu, Q., Jr, B. L. V. H., Bowman, J. M., and Vargas-Hernández, R. A. QM-22 Hydronium. ColabFit, 2025. https://doi.org/None
View on the ColabFit Exchange
https://materials.colabfit.org/id/DS_0sa5e1klrpzx_0
Dataset Name
QM-22 Hydronium
Description
The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Chen Qu, Qi Yu, Brian L. Van Hoozen Jr, Joel M. Bowman, Rodrigo A. Vargas-Hernández
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
32141
Number of atoms
128564
Elements included
H, O
Properties included
energy
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