Dataset

tmQM_wB97MV



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Name tmQM_wB97MV
Extended ID tmQM_wB97MV_GarrisonHeras-DomingoKitchinGomesUlissiBlau__DS_qde4v70hhmmj_0
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.
Authors Aaron G. Garrison
Javier Heras-Domingo
John R. Kitchin
Gabriel dos Passos Gomes
Zachary W. Ulissi
Samuel M. Blau
Elements C (41.17%)
H (46.82%)
N (3.87%)
O (2.91%)
P (0.89%)
Re (0.06%)
Cl (0.77%)
Os (0.02%)
S (0.58%)
Zn (0.1%)
Cd (0.02%)
Ni (0.15%)
Fe (0.08%)
I (0.09%)
Pt (0.11%)
Rh (0.07%)
Br (0.15%)
Co (0.06%)
Ti (0.05%)
Au (0.06%)
F (0.65%)
Zr (0.04%)
Se (0.03%)
Ru (0.14%)
Cr (0.03%)
Si (0.18%)
Ir (0.07%)
Pd (0.15%)
Hg (0.02%)
B (0.35%)
Cu (0.05%)
Mo (0.06%)
Sc (0.01%)
W (0.05%)
Ag (0.02%)
Ta (0.01%)
V (0.02%)
Nb (0.01%)
Mn (0.03%)
As (0.02%)
Hf (0.01%)
Y (0.01%)
La (0.01%)
Tc (0.0%)
Number of Data Objects 86,507
Number of Configurations 86,507
Number of Atoms 5,710,877
Links https://doi.org/10.1021/acs.jcim.3c01226
https://github.com/ulissigroup/tmQM_wB97MV
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects Too many to display
ColabFit ID DS_qde4v70hhmmj_0
Files colabfitspec.json

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