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. Author manuscript; available in PMC: 2014 May 11.
Published in final edited form as: J Chem Theory Comput. 2009 Jun 5;5(7):1785–1802. doi: 10.1021/ct900029d

Table 3.

Solvent cavity atomic radii (σcavity) and γ for the 3-zone dielectric model optimized on 485 experimental free energy of hydration with different G1-n solute models and ΔGnp sources

Modela: G2-BCC G2-HF G2-1 G2-4 G2-12 G2-24 G2-12SA
Solute
Chargesb AM1-BCCe HFc B3LYPd B3LYP B3LYP B3LYP B3LYP AM1-BCC
εinf 1 1 1 4 12 24 12 1
Af 10 10 4.19 10
Ref. Table 1 G1-1 G1-4 G1-12 G1-24 G1-12
ΔGnp FEPg FEP FEP FEP FEP FEP SAh SA
B 11.8 11.8 11.8 11.8 11.8 11.8 11.8 11.8
Optimized implicit solvent parameters Bondi
Hi 0.93 0.98 0.87 0.95 0.97 1.02 0.98 0.99 1.20
C 1.98 1.95 1.90 2.03 2.02 1.95 2.01 1.92 1.70
N 1.73 1.74 1.66 1.74 1.74 1.68 1.69 1.60 1.55
O 1.66 1.81 1.73 1.79 1.78 1.75 1.75 1.68 1.52
S 2.50 2.60 2.15 2.27 2.29 2.33 2.41 2.56 1.80
F 2.36 2.09 2.01 2.09 2.08 2.05 2.49 2.86 1.47
Cl 2.25 2.38 2.11 2.36 2.47 2.41 2.46 1.91 1.75
Br 1.42 2.18 2.06 2.23 2.46 2.45 2.63 1.69 1.85
γj 6.8 6.5
AUEk 0.95 1.06 1.05 0.99 1.04 1.08 1.13 0.91
Stdevl 0.81 1.00 0.97 0.96 0.99 1.00 0.90 0.74
RMSm 1.25 1.45 1.43 1.38 1.44 1.47 1.45 1.17
Rn 0.93 0.89 0.89 0.90 0.90 0.89 0.88 0.92
RRMSo 0.29 0.34 0.34 0.33 0.34 0.35 0.34 0.28
AEp −0.26 −0.18 −0.15 −0.17 −0.17 −0.17 0.02 0.00
a

Tag names for each of the optimized solvent cavity radii.

b

Atomic partial charges from an ESP-fit or a DRESP fit on the given quantum method.

c

Pre-polarized charges from the AM1-BCC model{30,29}

d

Pre-polarized charges from HF/6-31G(d,p)

e

Vaccum charges from B3LYP/6-311++G(3df,3pd)

f

A and εin of eq. 3 for the solute internal dielectric. The atomic radii used in the internal dielectric are given in Table 1

g

ΔGnp from free energy perturbation{226}

h

ΔGnp calculated using the surface area (eq. 20) with the γ term optimized

i

Atomic radii are given in angstrom

j

Non-polar surface tension from eq. in cal/Å2

k

Average unsigned error in kcal/mol

l

Standard deviation of the unsigned error

m

Root-mean-square deviation in kcal/mol

n

Pearson correlation coefficient

o

Relative root mean square deviation

p

Average signed error in kcal/mol: experiment – calculated.