Application of the Correlation Consistent Composite Approach (ccCA) to Third-Row (Ga-Kr) Molecules Metadata

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Title

  • Main Title Application of the Correlation Consistent Composite Approach (ccCA) to Third-Row (Ga-Kr) Molecules

Creator

  • Author: DeYonker, Nathan J.
    Creator Type: Personal
    Creator Info: University of North Texas
  • Author: Mintz, Benjamin
    Creator Type: Personal
    Creator Info: University of North Texas
  • Author: Cundari, Thomas R., 1964-
    Creator Type: Personal
    Creator Info: University of North Texas
  • Author: Wilson, Angela K.
    Creator Type: Personal
    Creator Info: University of North Texas

Publisher

  • Name: American Chemical Society
    Place of Publication: [Washington, D.C.]

Date

  • Creation: 2008-01-19

Language

  • English

Description

  • Content Description: Article on the application of the correlation consistent composite approach (ccCA) to third-row (Ga-Kr) molecules.
  • Physical Description: 7 p.

Subject

  • Keyword: correlation consistent composite approachs
  • Keyword: molecules
  • Keyword: ccCA

Source

  • Journal: Journal of Chemical Theory and Computation, 2008, Washington D.C.: American Chemical Society, pp. 328-334

Citation

  • Publication Title: Journal of Chemical Theory and Computation
  • Volume: 4
  • Issue: 2
  • Page Start: 328
  • Page End: 334
  • Pages: 7
  • Peer Reviewed: True

Collection

  • Name: UNT Scholarly Works
    Code: UNTSW

Institution

  • Name: UNT College of Arts and Sciences
    Code: UNTCAS

Rights

  • Rights Access: public

Resource Type

  • Article

Format

  • Text

Identifier

  • DOI: 10.1021/ct7002463
  • Archival Resource Key: ark:/67531/metadc75422

Degree

  • Academic Department: Chemistry

Note

  • 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.