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Examines the stationary point of abstraction reaction at the fully optimized reaction space (FORS) level. Single-point calculations by unrestricted Moller-Plesset fourth order perturbation theory; Values of the activation energies.

Accurate equilibrium geometries, harmonic vibrational frequencies, and equilibrium rotational constants of the methyl radical were computed using coupled-cluster theory in combination with the cc-pVnZ and cc-pCVnZ basis sets of Dunning. Valence and all electron calculations were carried out. Using all electron correlations and CBS extrapolation, the re value is equal to 1.0758 Å, which is 0.0032 Å shorter than the experimental value of r0 (1.079 Å). The harmonic (ω1, ω2, ω3, and ω4) frequencies calculated using the CBS extrapolation differ from the experimental fundamental frequencies, respectively, by +142, +125, +21, and –82 cm-1. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005 [ABSTRACT FROM AUTHOR]

Presents corrections to the article, entitled `Energetic and structural features of the CH[sub 4]+O([sup 3]P) CH[sub 3]+OH abstraction reaction: Does perturbation theory from a multiconfiguration reference state (finally) provide a balanced treatment of transition states?,' published in the volume 111 issue of the `Journal of Chemical Physics'.