Ab Initio Study of Hydrogen Abstraction Reactions
- 1 June 1997
- journal article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 101 (24), 4416-4431
- https://doi.org/10.1021/jp970011n
Abstract
No abstract availableThis publication has 84 references indexed in Scilit:
- Density Functional Studies on N-Methylacetamide−Water ComplexesThe Journal of Physical Chemistry, 1996
- Reliability of the Single-Point Calculation Technique at Characteristic Points of the Potential Energy SurfaceThe Journal of Physical Chemistry, 1995
- DFT study of the Diels–Alder reactions between ethylene with buta-1,3-diene and cyclopentadieneJournal of the Chemical Society, Perkin Transactions 2, 1995
- Quantum scattering calculations on the CH4+OH→CH3+H2O reactionThe Journal of Chemical Physics, 1994
- Interpolated variational transition state theory and tunneling calculations of the rate constant of the reaction OH+CH4 at 223–2400 KThe Journal of Chemical Physics, 1993
- Transition state structures and energetics using Gaussian-2 theoryThe Journal of Chemical Physics, 1993
- Analysis of coupled cluster methods. II. What is the best way to account for triple excitations in coupled cluster theory?Theoretical Chemistry Accounts, 1993
- Is the transition state indeed intermediate between reactants and products? The Michael addition reaction as a case studyAccounts of Chemical Research, 1993
- Projected unrestricted Mo/ller–Plesset second-order energies and gradientsThe Journal of Chemical Physics, 1990
- A Correlation of Reaction RatesJournal of the American Chemical Society, 1955