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The Study of Redox Reactions on the Basis of Conceptual DFT Principles: EEM and Vertical Quantities

✍ Scribed by Moens, Jan; Jaque, Pablo; De Proft, Frank; Geerlings, Paul


Book ID
120935079
Publisher
American Chemical Society
Year
2008
Tongue
English
Weight
150 KB
Volume
112
Category
Article
ISSN
1089-5639

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The performance of numerical basis sets in relation to Gaussian basis sets is examined, by studying 20 small sulfur-containing molecules. The results of geometry optimization calculations are reported for each molecule using both density functional and Hartee-Fock methods. In comparison with experim