Answers are grounded in this paper and cite their sources.
The activation energy and optimized transition‐state geometry for the abstraction of a hydrogen atom from methane by methyl radical have been calculated by the semiempirical methods MINDO /3 and MNDO . These results are compared with other semiempirical and ab initio results. The MINDO /3 method, based upon accuracy of the computed energy of activation, appears to be the computational method of greatest reliability. A method of locating the transition state on semiempirical surfaces is demonstrated.
No takes yet. Share an insight, caveat, or question.
Richard D. Gilliom (1984) studied this question.
Synapse has enriched 5 related papers. Consider them for comparative context: