Vibrational energies of PH3 calculated variationally at the complete basis set limit
نویسندگان
چکیده
منابع مشابه
Extrapolation to the Complete Basis Set Limit for Binding Energies of Noncovalent Interactions
A means of extrapolating from double and triple-valence basis sets to a complete basis set is examined in the context of the pnicogen bonds in the BH2P···NH3 complexes, with B = CH3, H, NH2, CF3, OH, Cl, F, and NO2. Binding energies converge smoothly, and the trends for the various substituents B are unaffected by the basis set size, extrapolation, or level of inclusion of electron correlation,...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2008
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.2956488