Dataset

tmQM_wB97MV

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Name :

tmQM_wB97MV

Extended ID :

tmQM_wB97MV__Garrison-Heras-Domingo-Kitchin-Gomes-Ulissi-Blau__DS_qde4v70hhmmj_0

ColabFit ID :

DS_qde4v70hhmmj_0

Files :

colabfitspec.json

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

DOI :

10.60732/4144e554 https://commons.datacite.org/doi.org/10.60732/4144e554 https://doi.datacite.org/dois/10.60732%2F4144e554 https://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.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

86,501

Num. Atoms :

5,710,563

Downloads :

Calculated Property Types :

cauchy_stress 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

Configuration Sets by Name :

Configuration Sets by ID :

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