Journal article
G3-RAD and G3X-RAD: Modified Gaussian-3 (G3) and Gaussian-3X (G3X) procedures for radical thermochemistry
The Journal of Chemical Physics, Vol.118(11), pp.4849-4860
2003
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.
Details
- Title
- G3-RAD and G3X-RAD: Modified Gaussian-3 (G3) and Gaussian-3X (G3X) procedures for radical thermochemistry
- Authors/Creators
- D.J. Henry (Author/Creator)M.B. Sullivan (Author/Creator)L. Radom (Author/Creator)
- Publication Details
- The Journal of Chemical Physics, Vol.118(11), pp.4849-4860
- Publisher
- American Institute of Physics
- Identifiers
- 991005543205507891
- Copyright
- © 2003 American Institute of Physics
- Murdoch Affiliation
- Murdoch University
- Language
- English
- Resource Type
- Journal article
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- Citation topics
- 2 Chemistry
- 2.15 Physical Chemistry
- 2.15.3 Quantum Chemistry
- Web Of Science research areas
- Chemistry, Physical
- Physics, Atomic, Molecular & Chemical
- ESI research areas
- Chemistry