Title: Computing transition state structure and estimating reaction barriers with complete basis set ab initio method
Abstract: Activation barriers for various chemical reactions were evaluated with the complete basis set ab initio method, with the target being to determine their 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 computing activation barriers, regardless of their spin and charge.
Publication Year: 2000
Publication Date: 2000-03-01
Language: en
Type: article
Indexed In: ['crossref']
Access and Citation
Cited By Count: 9
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