Przeglądaj według afiliacji "Departament de Química Inorgànica i Orgànica and IQTCUB, Universitat de Barcelona"
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Path-dependency of energy decomposition analysis & the elusive nature of bonding
(Royal Society of Chemistry, 2022)Here, we provide evidence of the path-dependency of the energy components of the energy decomposition analysis scheme, EDA, by studying a set of thirty-one closed-shell model systems with the D2h symmetry point group. For ...