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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 II.

Analytical and Numerical Finite Difference Forcesa (kcal/mol/Å)

Fx Fy Fz
Analytic −1.3664760 4.5198024 −0.0044384
Numerical −1.3664758 4.5198024 −0.0044383
a

Atomic forces on an oxygen atom in a water – water dimer calculated by geometry-dependent HF/6-31G* Gaussian hexadecapoles.