. 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 1.

Computed relative energies for the cyclic water trimer minimum structure (c-W₃) and for a symmetric trimer geometry (s-W₃) (kcal/mol). All energies are determined using the 6-31+G(d) basis set.

Row	Quantity^a	c-W₃	s-W₃
1	ΔE^{X –Pol–X}	−12.5	−6.7
2	Coulomb energy with unpolarized monomer orbitals	−25.6	−16.0
3	Exchange energy with monomer orbitals	16.3	10.8
4	Total energy for monomer orbitals	−9.3	−5.2
5	X-Pol-X distortion energy	3.6	1.6
6	X-Pol-X Coulomb energy	−31.8	−18.3
7	X-Pol-X exchange eneergy	15.7	10.1
8	X-Pol-X polarization energy	−3.2	−1.5
9	Charge transfer energy	−3.0	−2.1
10	Full Hartree-Fock	−15.5	−8.8

All energies are relative to the sum of the unpolarized monomer energies.