The basis set superposition error in multilevel methods: a test on the H2O and HF dimer
β Scribed by Kyung Hyun Kim; Yongho Kim
- Book ID
- 105885807
- Publisher
- Springer
- Year
- 2005
- Tongue
- English
- Weight
- 133 KB
- Volume
- 115
- Category
- Article
- ISSN
- 1432-2234
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## Abstract We evaluate the performance of ten functionals (B3LYP, M05, M05β2X, M06, M06β2X, B2PLYP, B2PLYPD, X3LYP, B97D, and MPWB1K) in combination with 16 basis sets ranging in complexity from 6β31G(d) to augβccβpV5Z for the calculation of the Hβbonded water dimer with the goal of defining which
The HB complexes formed by H 2 B@NH 2 with five small molecules that can act as hydrogen bond acceptors and donors have been theoretically studied. Three different kinds of complexes have been found to be minima: conventional hydrogen bonds, dihydrogen bonds and those with the p system of H 2 B@NH 2