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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…
W3 theory: robust computational thermochemistry in the kJ/mol accuracy range
A. Daniel Boese, Mikhal Oren, Onur Atasoylu +3
We are proposing a new computational thermochemistry protocol denoted W3 theory, as a successor to W1 and W2 theory proposed earlier [Martin and De Oliveira, J. Chem. Phys. 111, 18…
From ab initio quantum chemistry to molecular dynamics: The delicate case of hydrogen bonding in ammonia
A. Daniel Boese, Amalendu Chandra, Jan M. L. Martin +1
The ammonia dimer (NH3)2 has been investigated using high--level ab initio quantum chemistry methods and density functional theory (DFT). The structure and energetics of important…
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…