Assessment of density functional theory for the prediction of the nature of the oxirene (cas 157-18-6) stationary point

Add time:09/29/2019    Source:infona.pl

The nature of the stationary point of oxirene (cas 157-18-6), cyclic C 2 H 2 O, has been examined using selected GGA and hybrid functionals in combination with a number of basis sets. All GGA functionals (BLYP, BP91, PBE, HCTH, HCTH147, and HCTH407) predict the stationary point to be a transition state and show very little basis set dependence. The hybrid functionals (B3LYP, B3P91, PBE0, B97, B97-1, and B3P86), on the other hand, show more basis set dependence and predict oxirene to be a minimum in a number of cases. However, these parameterized hybrid functionals are not consistent in their characterization of oxirene. The theoretically derived hybrid functional PBE0 predicts oxirene to be a minimum with 11 of the 12 basis sets used and results with the largest basis set are in good agreement with earlier predictions with the high level correlated method, CCSD(T).

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