. Author manuscript; available in PMC: 2017 Jan 25.

Published in final edited form as: J Chem Theory Comput. 2015 Dec 11;12(1):332–344. doi: 10.1021/acs.jctc.5b00874

TABLE VIII.

Hydration free energies (in kcal/mol) from QM/MM-NBB calculations using ATT-RIMP2/aug-cc-pVDZ or XYGJ-OS/6–311+G(3df,2p) methods for the solute molecules.

molecule	Expt	QMMM-NBB
		ATT-RIMP2	XYGJ-OS
water	−6.31	−6.85±0.14	−7.50±0.15
methanol	−5.10	−4.81±0.06	−5.23±0.06
ethanol	−5.05	−5.18±0.15	−5.48±0.16
methanethiol	−1.24	−3.48±0.37	−3.10±0.38
acetamide	−9.68	−14.31±0.57	−15.02±0.65
tetrahydrofuran	−3.47	−4.99±0.13	−5.25±0.14
benzene	−0.86	−1.48±0.12	−1.85±0.12
phenol	−6.61	−7.77±0.11	−8.26±0.14
aniline	−5.49	−8.20±0.30	−8.66±0.32
ethane	1.83	1.87±0.12	1.90±0.12
hexane	2.48	1.80±0.26	1.88±0.25
cyclohexane	1.23	0.75±0.11	0.81±0.11
MSE		−1.20	−1.46
RMSE		1.80	2.06
R²		0.93	0.95