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- W2100179600 abstract "A semi-empirical P.P.P. type s.c.f.m.o. method has been developed to calculate, with practical accuracy, heats of atomization (at 25 °C), bond lengths, and resonance energies of benzenoid hydrocarbons. Sigma bond energies E σb are estimated simultaneously with the pi bond energies E πb in this method. Self-consistent field bond lengths are obtained, by minimization of the total bond energy, E σb + E πb , with respect to each individual bond length. The empirical resonance energies are calculated and a new term, the stabilization energy per CC bond, is introduced." @default.
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- W2100179600 date "1968-06-15" @default.
- W2100179600 modified "2023-09-27" @default.
- W2100179600 title "Accurate heats of atomization and accurate bond lengths.: I. Benzenoid hydrocarbons" @default.
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- W2100179600 doi "https://doi.org/10.1139/v68-333" @default.
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