Performance of the RB3-LYP, RMP2, and UCCSD(T) procedures in calculating radical stabilization energies for NHX radicals

Wood, G, Henry, D and Radom, L 2003, 'Performance of the RB3-LYP, RMP2, and UCCSD(T) procedures in calculating radical stabilization energies for NHX radicals', Journal of Physical Chemistry Part A, vol. 107, no. 39, pp. 7985-7990.


Document type: Journal Article
Collection: Journal Articles

Title Performance of the RB3-LYP, RMP2, and UCCSD(T) procedures in calculating radical stabilization energies for NHX radicals
Author(s) Wood, G
Henry, D
Radom, L
Year 2003
Journal name Journal of Physical Chemistry Part A
Volume number 107
Issue number 39
Start page 7985
End page 7990
Total pages 6
Publisher American Chemical Society
Abstract N-H bond dissociation energies (BDEs) and radical stabilization energies (RSEs) associated with the *NHCF3, *NHCHO, *NHCOCH3, and *NHCONH2 radicals have been calculated at a number of theoretical levels. These include UHF, RHF, UB3-LYP, RB3-LYP, UMP2, RMP2, UCCSD(T), and URCCSD(T) with a variety of basis sets, as well as the high-level composite methods W1, CBS-QB3, and G3X(MP2)-RAD. For these systems, particular care must be taken to ensure convergence to the lowest-energy solution of the self-consistent-field (SCF) equations. We have assessed the performance of the various levels of theory in calculating the BDEs and RSEs of the *NHX radicals and find that, although there are somewhat larger errors for the simpler methods, the performance generally parallels that observed previously for *CH2X radicals. In particular (and in contrast to a recent report), RB3-LYP and UCCSD(T) consistently produce very good RSEs for *NHX radicals, provided that the lowest-energy solutions are correctly identified. The RMP2 RSEs, while not as good as those for *CH2X radicals, do not show the previously claimed large errors.
Subject Physical Chemistry not elsewhere classified
Condensed Matter Modelling and Density Functional Theory
DOI - identifier 10.1021/jp035945s
Copyright notice © 2008 American Chemical Society
ISSN 1089-5639
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