G3-RAD and G3X-RAD: Modified Gaussian-3 (G3) and Gaussian-3X (G3X) procedures for radical thermochemistry

David J. Henry; Michael B. Sullivan; Leo Radom

doi:10.1063/1.1544731

G3-RAD and G3X-RAD: Modified Gaussian-3 (G3) and Gaussian-3X (G3X) procedures for radical thermochemistry

David J. Henry^*, Michael B. Sullivan, Leo Radom

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

266 Citations (Scopus)

Abstract

The modifications of the G3, G3X, G3(MP2), and G3X(MP2) methods with the aim of providing a better description for the thermochemistry of radicals were developed and assessed. Thus, the RAD modifications not only affect the results for radicals but also affect the calculated heats of formation for closed-shell molecules because these were determined using atomization energies that involve the open-shell atoms. In particular, the RAD procedures were assessed using the G2/97 test set. It was found that the modified procedures all perform better than their standard G3-type counterparts.

Original language	English
Pages (from-to)	4849-4860
Number of pages	12
Journal	Journal of Chemical Physics
Volume	118
Issue number	11
DOIs	https://doi.org/10.1063/1.1544731
Publication status	Published - 15 Mar 2003

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10.1063/1.1544731

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G3-RAD and G3X-RAD: Modified Gaussian-3 (G3) and Gaussian-3X (G3X) procedures for radical thermochemistry

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