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. 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

FIG. 3.

FIG. 3

Intermolecular exchange-repulsion energy (in kcal/mol) for the ten orientations of the water dimer (Refs. 38 and 39) for GEM-0 compared to CSOV results at the B3LYP/aug-cc-pVTZ level. (1) GEM-0 results with a cutoff averaged between two sets of coefficients obtained with a cutoff of the eigenvalues at 10−8 and 10−10, respectively (K=6.0220). (2) GEM-0 results with a 10−8 cutoff on the eigenvalues (K=5.8679).