A Bond-Energy/Bond-Order and Populations Relationship.
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DOI: 10.1021/acs.jctc.2c00334
Abstract: We report an analytical bond energy from bond orders and populations (BEBOP) model that provides intramolecular bond energy decompositions for chemical insight into the thermochemistry of molecules. The implementation reported here employs a minimum basis… read more here.
Keywords: order populations; bond energy; energy bond; bond order ... See more keywords