Dataset

tmQM_wB97MV


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Species content of dataset


Name :
tmQM_wB97MV
Authors :
Aaron G. Garrison, Javier Heras-Domingo, John R. Kitchin, Gabriel dos Passos Gomes, Zachary W. Ulissi, Samuel M. Blau
Description :
tmQM_wB97MV contains configurations from the tmQM dataset, with several structures from tmQM that were found to be missing hydrogens filtered out, and energies of all other structures recomputed at the wB97M-V/def2-SVPD level of DFT.
DOI :
https://doi.org/10.60732/4144e554 https://commons.datacite.org/doi.org/10.60732/4144e554
Cite As :
Garrison, A. G., Heras-Domingo, J., Kitchin, J. R., Gomes, G. P., Ulissi, Z. W., and Blau, S. M. "tmQM wB97MV." ColabFit, 2024. https://doi.org/10.60732/4144e554.
ColabFit ID :
DS_qde4v70hhmmj_0
Extended ID :
tmQM_wB97MV__Garrison-Heras-Domingo-Kitchin-Gomes-Ulissi-Blau__DS_qde4v70hhmmj_0
Date Added :
2024-01-02
License :
CC-BY-4.0
Downloads :
40
Num. Configurations :
86,501
Num. Atoms :
5,710,563
Calculated Property Types :
energy formation_energy
Elements :
Ag (0.02%) As (0.02%) Au (0.06%) B (0.35%) Br (0.15%) C (41.17%) Cd (0.02%) Cl (0.77%) Co (0.06%) Cr (0.03%) Cu (0.05%) F (0.65%) Fe (0.08%) H (46.82%) Hf (0.01%) Hg (0.02%) I (0.09%) Ir (0.07%) La (0.01%) Mn (0.03%) Mo (0.06%) N (3.87%) Nb (0.01%) Ni (0.15%) O (2.91%) Os (0.02%) P (0.89%) Pd (0.15%) Pt (0.11%) Re (0.06%) Rh (0.07%) Ru (0.14%) S (0.58%) Sc (0.01%) Se (0.03%) Si (0.18%) Ta (0.01%) Tc (0.0%) Ti (0.05%) V (0.02%) W (0.05%) Y (0.01%) Zn (0.1%) Zr (0.04%)
Methods :
DFT-ωB97M-V
Software :
Q-Chem
Publication Link :
https://doi.org/10.1021/acs.jcim.3c01226
Data Source Link :
https://github.com/ulissigroup/tmQM_wB97MV
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
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