Table 5.

Calculated, experimental and target free energies of hydration for the molecular anions. Detailed distribution of calculated free energies are provided in Table S6 of the supplemental information. All values are in kcal/mol. Values in parenthesis for DMP corresponds to the calculated hydration free energy based on the current Drude nucleic acid parameters. ΔG_drude_opt is average hydration free energy from 3 independent runs and with errors being standard errors calculated from the 3 independent runs.

Molecule	ΔG_expt	ΔG_target	ΔG_drudeorig	ΔG_drudeopt	ΔG_Difforig	ΔG_Diffopt
DMP	−76.00[80]	−83.10a	−78.48 (−70.99)	−81.04 ± 0.08	−3.32 (−10.81)	2.06
MP_0	N A		−13.83	−10.47 ± 0.22
MP_1	N A		−87.95	−77.99 ± 0.29
MP_2	N A		−284.28	−265.27 ± 0.25
HP_1	−76.00[81–84]	−79.70b		−80.25 ± 0.18		−0.55
HP_2	−299.00[81, 82]	−302.70b	−294.15	−275.54 ± 0.16	−8.65	27.16
SO4	−258.25[83]	−262.05a		−263.19 ± 0.31		−1.14
MSO4	N A			−67.83 ± 0.03
MSNA	N A			−70.51 ± 0.10
NMSM	N A			−72.83 ± 0.09
NESM	N A			−72.77 ± 0.26
MEO	−95.20[85]	−102.30c		−100.64 ± 0.11		1.66
ETO	−91.20[85]	−98.30c		−95.62 ± 0.32		2.68
ACET*	−77.3[85, 86]	−84.4c		−84.7 ± 0.1		−0.3
PHET*	−71.3[85, 86]	−78.4c		−78.2 ± 0.0		0.2
MES*	−73.7[85, 86]	−80.8b		−80.6 ± 0.1		0.2
ETS*	−71.8[85, 86]	−78.7c		−78.9 ± 0.1		−0.2

^aMethod2 with Proton (H⁺)[85],

^bMethod2 with Na⁺ [81],

^cMethod1 with Cl⁻,

^*data from Lin et. al.[42], N A – Not Available