The Binding Energies of the D2d and S4 Water Octamer Isomers: High-level Electronic Structure and Empirical Potential Results

January 8, 2004

Journal Article

The Binding Energies of the D2d and S4 Water Octamer Isomers: High-level Electronic Structure and Empirical Potential Results

Abstract

The MP2 complete basis set (CBS) limit for the binding energy of the two low-lying water octamer isomers of D2d and S4 symmetry is estimated at -72.7±0.4 kcal/mol using the family of augmented correlation-consistent orbital basis sets of double through quintuple zeta quality. The largest MP2 calculation with the augmented quintuple zeta (aug-cc-pV5Z) basis set produced binding energies of -73.70 (D2d) and -73.67 kcal/mol (S4). The effects of higher correlation, computed at the CCSD(T) level of theory, are estimated at

Revised: January 23, 2012 | Published: January 8, 2004

Citation

Xantheas S.S., and E. Apra. 2004. The Binding Energies of the D2d and S4 Water Octamer Isomers: High-level Electronic Structure and Empirical Potential Results. Journal of Chemical Physics 120, no. 2:823-828. PNNL-SA-39513.