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Accurate Conformational Energy Differences of Carbohydrates: A Complete Basis Set Extrapolation
- 1.0358957 - ÚOCHB 2012 RIV US eng J - Journal Article
Csonka, G. I. - Kaminský, Jakub
Accurate Conformational Energy Differences of Carbohydrates: A Complete Basis Set Extrapolation.
Journal of Chemical Theory and Computation. Roč. 7, č. 4 (2011), s. 988-997. ISSN 1549-9618. E-ISSN 1549-9626
Institutional research plan: CEZ:AV0Z40550506
Keywords : MP2 * basis set extrapolation * saccharides
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.215, year: 2011
Correlated ab initio wave function calculations have been performed, using nonrelativistic frozen core MP2 complete basis set extrapolation model chemistry. The calculations have been made for three test sets of gas-phase saccharide conformations to provide reference values for their relative energies.
Permanent Link: http://hdl.handle.net/11104/0196850
Number of the records: 1