Title : Energy Decomposition Analysis for Interactions of Radicals: Theory and Implementation at the MP2 Level with Application to Hydration of Halogenated Benzene Cations and Complexes between CO2-ยท and Pyridine and Imidazole.

Pub. Date : 2019 Nov 7

PMID : 31621324






1 Functional Relationships(s)
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1 As a model application, the open-shell ALMO-MP2-EDA is applied to study the first solvation step of halogenated benzene radical cations, where both halogen- and hydrogen-bonded isomers are possible. Hydrogen ectodysplasin A Homo sapiens