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Influence of the Basis Set and Correlation Method on the Calculation of the Dipole Moments of Isomeric Thiadiazoles by Daniel Glossman-Mitnik is a scholarly article available to read on EtoBox.

What is Influence of the Basis Set and Correlation Method on the Calculation of the Dipole Moments of Isomeric Thiadiazoles about?

Forty-two density functional procedures, differing in their combinations of exchange and correlation functionals and basis sets, were tested for accuracy in computing the dipole moments of isomeric thiadiazoles. The best combination is found to be the B3LYP functional in connection with the CBSB7 basis set, which predicts values in good agreement with experimental spectroscopy data.

Author

Daniel Glossman-Mitnik

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0166-1280)

Published

2003

Language

EN