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. Author manuscript; available in PMC: 2012 Oct 27.
Published in final edited form as: J Comput Chem. 2011 Apr 27;32(10):2119–2126. doi: 10.1002/jcc.21794

Table 3.

Final Interaction Energy, Distance and Dipole Moment for Model Compound 2A.

Jaguar QM CHARMM
Interaction Energy −5.958 kcal/mol −6.199 kcal/mol
Interaction Distance 2.1 Å 2.0 Å
Dipole Moment 0.957 D 1.298 D