. Author manuscript; available in PMC: 2008 Dec 11.

Published in final edited form as: J Chem Theory Comput. 2006;2(4):1057–1069. doi: 10.1021/ct0600060

Table 1. Calculated gas phase QM energies E_qm, free energies of solvation ΔG_solv, and free energy changes for the reference reaction ΔG_R for capped Asp and propionic acid.

Reference Compound	E_qm (kcal/mol)	ΔG_solv (kcal/mol)	ΔG_R (kcal/mol)

AspH	-163.4	-20.9	-84.8
Asp^-	-180.0	-89.1	-84.8

EtCOOH	-108.5	-5.7	-83.5
EtCOO^-	-122.0	-75.7	-83.5

Table 1. Calculated gas phase QM energies Eqm, free energies of solvation ΔGsolv, and free energy changes for the reference reaction ΔGR for capped Asp and propionic acid.