. Author manuscript; available in PMC: 2007 Nov 19.

Published in final edited form as: J Chem Phys. 2006 Mar 14;124(10):104101. doi: 10.1063/1.2173256

TABLE VI.

Intermolecular charge transfer interaction energies (kcal/mol) for the ten water dimer geometries (Refs. ⁷ and ⁸) for the GEM-0 approach fitted on B3LYP/aug-cc-pVTZ densities compared to CSOV B3LYP/aug-cc-pVTZ results.

Level of theory for E_ct	Water dimer geometry
Level of theory for E_ct	1	2	3	4	5	6	7	8	9	10
CSOV	−1.77	−1.48	−1.42	−0.96	−0.80	−0.68	−0.53	−0.20	−0.54	−0.26
GEM-0 (DFT)	−1.86	−1.42	−1.31	−0.94	−0.73	−0.63	−0.44	−0.11	−0.56	−0.29