most citedW3 theory: robust computational thermochemistry in the kJ/mol accuracy range

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physics.chem-ph2003★ 485 cited

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…

physics.chem-ph2003

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…