Computing transition state structure and estimating reaction barriers withcomplete basis set ab initio method

Activation barriers for various chemical reactions were evaluated with the complete basis set ab initio method, with the target being to determine the ir accuracy. Radical, neutral, cationic and anionic molecular systems were studied and the computed data were compared to experimental values. It was demonstrated that this computational approach is highly reliable for comput ing activation barriers, regardless of their spin and charge. (C) 2000 Else vier Science B.V. All rights reserved.