"Accurate Prediction of ωB97X-D/6-31G* Equilibrium Geometries from a ..."

Thomas Hehre et al. (2025)

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DOI: 10.1021/ACS.JCIM.4C01898

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type: Journal Article

metadata version: 2025-04-01

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  - https://dblp.org/rec/journals/jcisd/HehreKDOH25
Thomas Hehre, Philip E. Klunzinger, Bernard Deppmeier, William Ohlinger, Warren Hehre:
Accurate Prediction of ωB97X-D/6-31G* Equilibrium Geometries from a Neural Net Starting from Merck Molecular Force Field (MMFF) Molecular Mechanics Geometries. J. Chem. Inf. Model. 65(5): 2314-2321 (2025)

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