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

Journal of Chemical Physics

Volumn 118, Issue 11, 2003, Pages 4849-4860

  Henry, David J ^a   Sullivan, Michael B ^a   Radom, Leo ^a  

^a AUSTRALIAN NATIONAL UNIVERSITY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMISTRY; COMPUTER SIMULATION; EIGENVALUES AND EIGENFUNCTIONS; MOLECULAR VIBRATIONS; RANDOM PROCESSES; THERMODYNAMIC PROPERTIES;

RADICAL THERMOCHEMISTRY; SPIN LOCALIZATION; VIBRATIONAL FREQUENCIES;

FREE RADICALS;

EID: 0037444624     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1544731     Document Type: Article

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47. See EPAPS Document No. E-JCPSA6-118-301311 for BINHEX WORD 2001 text files containing the total energies at the G3-RAD, G3-RAD(5d), G3X-RAD, G3X-RAD(5d), G3(MP2)-RAD and G3X(MP2)-RAD levels of theory for all atoms and molecules used in this study. A direct link to this document may be found in the online article's HTML reference section. The document may also be reached via the EPAPS homepage (http://www.aip.org/pubservs/epaps.h) or from ftp.aip.org in the directory/epaps/. See the EPAPS homepage for more information.
48. The mean absolute deviations from experiment for G3-RAD, G3X-RAD, G3(MP2)-RAD, and G3X(MP2)-RAD differ slightly from the values in our recent assessment (Ref. 17). This is due to the use of a slightly different test set, and the use in the previous study of theoretical values for the heats of formation of the Be and Si atoms and more recent experimental values for several species. In the present study, we have used the same experimen heats of formation for atoms and molecules as employed in the original G3 investigations so as to facilitate comparisons.
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53. -1, respectively.
54. The differences in the MADs for G3(MP2)-RAD and G3X(MP2)-RAD in the present study is due largely to the improved values obtained with G3X(MP2)-RAD for the heats of formation of :SO and ·OCl which were not included in the test set used in our previous study.