Evaluation of density functionals and basis sets for carbohydrates
Correlated ab initio wave function calculations using MP2/aug-cc-pVTZ model chemistry have been performed for three test sets of gas phase saccharide conformations to provide reference values for their relative energies. The test sets consist of 15 conformers of Rand β-D-allopyranose, 15 of 3,6-anhy...
Guardado en:
| Publicado: |
2009
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15499618_v5_n4_p679_Csonka http://hdl.handle.net/20.500.12110/paper_15499618_v5_n4_p679_Csonka |
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