Article ID Journal Published Year Pages File Type
5395389 Computational and Theoretical Chemistry 2011 6 Pages PDF
Abstract
Cumulative similarity indices computed for pairs of conformational potential energy surfaces have revealed that of the generated surfaces the SEOEM one is the most similar to that obtained at the Møller-Plesset level of theory. Surprisingly, the highest similarity index has been obtained for the pair of the Hartree-Fock and B3LYP surfaces.
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Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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Similarity analysis of the conformational potential energy surface of n-pentane
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