title: A diffusion Monte Carlo study of the O-H bond dissociation of phenol.
abstract: The homolytic O-H bond dissociation energy (BDE) of phenol was determined from diffusion Monte Carlo (DMC) calculations using single determinant trial wave functions. DMC gives an O-H BDE of 87.0 +/- 0.3 kcal/mol when restricted Hartree-Fock orbitals are used and a BDE of 87.5 +/- 0.3 kcal/mol with restricted B3LYP Kohn-Sham orbitals. These results are in good agreement with the extrapolated B3P86 results of Costa Cabral and Canuto (88.3 kcal/mol), the recommended experimental value of Borges dos Santos and Martinho Simões (88.7 +/- 0.5 kcal/mol), and the G3 (88.2 kcal/mol), CBS-APNO (88.2 kcal/mol), CBS-QB3 (87.1 kcal/mol) results of Mulder.
authors.affiliation: Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California at Berkeley, Berkeley, California 94720-1460, USA.
authors.forename: Jinhua
authors.initials: J
authors.lastname: Wang
authors.forename: Dominik
authors.initials: D
authors.lastname: Domin
authors.forename: Brian
authors.initials: B
authors.lastname: Austin
authors.forename: Dmitry Yu
authors.initials: DY
authors.lastname: Zubarev
authors.forename: Jarrod
authors.initials: J
authors.lastname: McClean
authors.forename: Michael
authors.initials: M
authors.lastname: Frenklach
authors.forename: Tian
authors.initials: T
authors.lastname: Cui
authors.forename: William A
authors.initials: WA
authors.lastname: Lester