Performance of the correlation consistent composite approach for transition states: A comparison to G3B theory

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This article discusses performance of the correlation consistent composite approach for transition states.

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8 p.

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Grimes, Thomas V.; Wilson, Angela K.; DeYonker, Nathan J. & Cundari, Thomas R., 1964- October 19, 2007.

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This article discusses performance of the correlation consistent composite approach for transition states.

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8 p.

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Copyright 2007 American Institute of Physics. The Journal of Chemical Physics 127; http://dx.doi.org/10.1063/1.2790011

Abstract: The correlation consistent composite approach (ccCA) was applied to the prediction of reaction barrier heights (i.e., transition state energy relative to reactants and products) for a standard benchmark set of reactions comprised of both hydrogen transfer reactions and nonhydrogen transfer reactions (i.e., heavy-atom transfer, Sn2, and unimolecular reactions). The ccCA method was compared against G3B for the same set of reactions. Error metrics indicate that ccCA achieves "chemical accuracy" with a mean unsigned error (MUE) of 0.89 kcal/mol with respect to the benchmark data for barrier heights; G3B has a mean unsigned error of 1.94 kcal/mol. Further, the greater accuracy of ccCA for predicted reaction barriers is compared to other benchmarked literature methods, including density functional (BB1K, MUE=1.16 kcal/mol) and wavefunction-based [QCISD(T), MUE=1.10 kcal/mol] methods.

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  • Journal of Chemical Physics 127, 2007, College Park: American Institute of Physics,

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  • Publication Title: Journal of Chemical Physics
  • Volume: 127
  • Issue: 15
  • Pages: 8
  • Peer Reviewed: Yes

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  • October 19, 2007

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  • March 9, 2012, 2:17 p.m.

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  • April 1, 2014, 4:43 p.m.

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Grimes, Thomas V.; Wilson, Angela K.; DeYonker, Nathan J. & Cundari, Thomas R., 1964-. Performance of the correlation consistent composite approach for transition states: A comparison to G3B theory, article, October 19, 2007; [College Park, Maryland]. (digital.library.unt.edu/ark:/67531/metadc77196/: accessed November 13, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.