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Vibrational Spectra of the Azabenzenes Revisited: Anharmonic Force Fields
A. Daniel Boese, Jan M. L. Martin
Anharmonic force fields and vibrational spectra of the azabenzene series (pyridine, pyridazine, pyrimidine, pyrazine, s-triazine, 1,2,3-triazine, 1,2,4-triazine and s-tetrazine) an…
The Role of the Basis Set: Assessing Density Functional Theory
A. Daniel Boese, Jan M. L. Martin, Nicholas C. Handy
When developing and assessing density functional theory methods, a finite basis set is usually employed. In most cases, however, the issue of basis set dependency is neglected. Her…
Alkali and Alkaline Earth Metal Compounds: Core-Valence Basis Sets and Importance of Subvalence Correlation
Mark A. Iron, Mikhal Oren, Jan M. L. Martin
Core-valence basis sets for the alkali and alkaline earth metals Li, Be, Na, Mg, K, and Ca are proposed. The basis sets are validated by calculating spectroscopic constants of a va…