Počet záznamů: 1
Accurate Conformational Energy Differences of Carbohydrates: A Complete Basis Set Extrapolation
- 1.0358957 - ÚOCHB 2012 RIV US eng J - Článek v odborném periodiku
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
Výzkumný záměr: CEZ:AV0Z40550506
Klíčová slova: MP2 * basis set extrapolation * saccharides
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 5.215, rok: 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.
Trvalý link: http://hdl.handle.net/11104/0196850
Počet záznamů: 1