Accurate thermochemistry for larger molecules: Gaussian-2 theory with bond separation energies

Raghavachari, Krishnan; Stefanov, Boris B.; Curtiss, Larry A.
April 1997
Journal of Chemical Physics;4/22/1997, Vol. 106 Issue 16, p6764
Academic Journal
Determines the accurate thermochemistry for larger molecules using Gaussian-2 (G2) theory, combined with isodesmic bond separation reaction energies. Heats of formation for the reference molecules; Heats of formation from G2 theory and its more approximate version G2(MP2); Utility of the approach; Limitation in any isodesmic scheme.


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