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. Author manuscript; available in PMC: 2011 Nov 30.
Published in final edited form as: J Comput Chem. 2010 Nov 30;31(15):2702–2713. doi: 10.1002/jcc.21563

Table VI.

Total Molecular Torque on Methanol in a Methanol-Water Dimera (kcal/mol)

Fx Fy Fz
Gauss. Quad. 0.243 1.223 9.082
Ab initio 0.244 1.258 8.904
a

Torque is calculated with respect to the COM by HF/6-31G* Gaussian quadrupoles. The rmsd error in total molecular torque is 0.081 kcal/mol.