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- W1978905960 abstract "The present study theoretically revisits and numerically assesses two-body energy decomposition schemes including a newly proposed one. The new decomposition scheme is designed to make the equilibrium bond distance equivalent with the minimum point of bond energies. Although the other decomposition schemes generally predict the wrong order of the C–C bond strengths of C2H2, C2H4, and C2H6, the new decomposition scheme is capable of reproducing the C–C bond strengths. Numerical assessment on a training set of molecules demonstrates that the present scheme exhibits a stronger correlation with bond dissociation energies than the other decomposition schemes do, which suggests that the new decomposition scheme is a reliable and powerful analysis methodology." @default.
- W1978905960 created "2016-06-24" @default.
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- W1978905960 date "2011-09-28" @default.
- W1978905960 modified "2023-09-26" @default.
- W1978905960 title "Bond energy analysis revisited and designed toward a rigorous methodology" @default.
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- W1978905960 doi "https://doi.org/10.1063/1.3636387" @default.
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