. Author manuscript; available in PMC: 2011 Jan 1.

Published in final edited form as: J Chem Theory Comput. 2010;6(8):2469–2476. doi: 10.1021/ct100268p

Table 2.

Additivity of dimer contributions to the Coulomb and exchange-repulsion interaction energies in the cyclic water trimer minimum structure (c-W₃) and in a symmetric trimer geometry (s-W₃) (kcal/mol). All energies are determined using the 6-31+G(d) basis set.

	c-W₃		s-W₃
	Coulomb	Exchange	Coulomb	Exchange
Dimer 12	−10.92	5.43	−10.15	5.02
Dimer 23	−9.86	4.75	1.97	0.02
Dimer 13	−11.02	5.56	−10.15	5.02
Sum of dimers	−31.80	15.74	−18.34	10.07
X-Pol-X	−31.80	15.71	−18.34	10.09
Non-additivity	0.00	−0.03	0.00	0.02