Application of the Correlation Consistent Composite Approach (ccCA) to Third-Row (Ga-Kr) Molecules Metadata
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- Main Title Application of the Correlation Consistent Composite Approach (ccCA) to Third-Row (Ga-Kr) Molecules
Author: DeYonker, Nathan J.Creator Type: PersonalCreator Info: University of North Texas
Author: Mintz, BenjaminCreator Type: PersonalCreator Info: University of North Texas
Author: Cundari, Thomas R., 1964-Creator Type: PersonalCreator Info: University of North Texas
Author: Wilson, Angela K.Creator Type: PersonalCreator Info: University of North Texas
Name: American Chemical SocietyPlace of Publication: [Washington, D.C.]
- Creation: 2008-01-19
- Content Description: Article on the application of the correlation consistent composite approach (ccCA) to third-row (Ga-Kr) molecules.
- Physical Description: 7 p.
- Keyword: correlation consistent composite approachs
- Keyword: molecules
- Keyword: ccCA
- Journal: Journal of Chemical Theory and Computation, 2008, Washington D.C.: American Chemical Society, pp. 328-334
- Publication Title: Journal of Chemical Theory and Computation
- Volume: 4
- Issue: 2
- Page Start: 328
- Page End: 334
- Pages: 7
- Peer Reviewed: True
Name: UNT Scholarly WorksCode: UNTSW
Name: UNT College of Arts and SciencesCode: UNTCAS
- Rights Access: public
- DOI: 10.1021/ct7002463
- Archival Resource Key: ark:/67531/metadc75422
- Academic Department: Chemistry
- Display Note: Reprinted with permission from the Journal of Chemical Theory and Composition. Copyright 2008 American Chemical Society.
- Display Note: Abstract: The correlation consistent composite approach (ccCA) has been applied to the G3/05 training set of 51 energetic properties for the atoms and molecules that contain the 4p elements, Ga-Kr. Abstract: The correlation consistent composite approach (ccCA) has been applied to the G3/05 training set of 51 energetic properties for the atoms and molecules that contain the 4p elements, Ga-Kr. When atomic and molecular first-order spin orbit coupling corrections are added to open shell atoms and molecules, the ccCA has a mean absolute deviation from experiment (MAD) of 0.95 kcal mol-1, an improvement of 0.10 kcal mol-1 over G3 and G3X model chemistries. The performance of the ccCA on third-row-containing atoms and molecules is, therefore, commensurate in accuracy with previous studies on lighter main group elements H-Ar. While the typical methods used to compute theoretical molecular spin orbit corrections may go against the spirit of "black box" model chemistries, such corrections may be necessary for molecules containing heavy elements such as Ga-Kr. For example, when second-order spin orbit corrections are added to the atomic and molecular energies, the ccCA MAD is reduced to 0.88 kcal mol-1.