Title: Accurate thermochemistry for larger molecules: Gaussian-2 theory with bond separation energies
Abstract:Gaussian-2 (G2) theory is combined with isodesmic bond separation reaction energies to yield accurate thermochemistry for larger molecules. For a test set of 40 molecules composed of H, C, O, and N, o...Gaussian-2 (G2) theory is combined with isodesmic bond separation reaction energies to yield accurate thermochemistry for larger molecules. For a test set of 40 molecules composed of H, C, O, and N, our method yields enthalpies of formation, ΔHf0(298 K), with a mean absolute deviation from experiment of only 0.5 kcal/mol. This is an improvement of a factor of three over the deviation of 1.5 kcal/mol seen in standard G2 theory.Read More
Publication Year: 1997
Publication Date: 1997-04-22
Language: en
Type: article
Indexed In: ['crossref']
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Cited By Count: 188
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