AVDO model achieves sub-kcal/mol accuracy for exchange-repulsion in 1872 organic dimer pairs using two transferable universal parameters for molecules containing H, C, N, O, F, P, S, Cl, and Br.
The remaining five neutral molecule dimers containing hydrogen, carbon, nitrogen, and oxygen, together with the five fluorinated hydrocar- FIG
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A Transferable Model of Molecular Exchange-Repulsion Interaction from Anisotropic Valence Density Overlap
AVDO model achieves sub-kcal/mol accuracy for exchange-repulsion in 1872 organic dimer pairs using two transferable universal parameters for molecules containing H, C, N, O, F, P, S, Cl, and Br.