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- W1971294461 abstract "The IMOMO (integrated molecular orbital+molecular orbital) method was used to accurately calculate and compare with the experiment for the single-bond C–H and C–C bond dissociation energies of a series of hydrocarbons, R1−R2→R1+R2, where R1 is H or CH3, while the largest R2 considered is 1,1-diphenylethyl, C(C6H5)2(CH3). While the geometries and zero point vibrational energies were obtained at the hybrid density function (B3LYP/6-31G) level for the real system, a small system, H–CH3 or CH3–CH3, was used as the “model” in the IMOMO energy calculation, for which a high level method is used. Of a large number of IMOMO combinations tested, the combination of the modified Gaussian-2 method (G2MSr) with the restricted open-shell second-order Møller–Plesset perturbation method (ROMP2), the IMOMO(G2MSr:ROMP2/6-31G(d)) method, yields the best results, and can be used for bond dissociation energy predictions of very large molecules. Finally, the IMOMO(G2MSr:ROMP2/6-31G(d)) method was used to predict the C–H bond dissociation energy in H–C(C6H5)3 and the C–C bond dissociation energy in CH3–C(C6H5)3, neither of which is available experimentally. These predicted values are 75.9 and 64.1 kcal/mol, respectively, which are smaller than any other C–H and C–CH3 BDE studied in this paper." @default.
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- W1971294461 date "1999-11-15" @default.
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- W1971294461 title "The accurate calculation and prediction of the bond dissociation energies in a series of hydrocarbons using the IMOMO (integrated molecular orbital+molecular orbital) methods" @default.
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- W1971294461 doi "https://doi.org/10.1063/1.480227" @default.
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