Table 3.
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 |
Tag names for each of the optimized solvent cavity radii.
Atomic partial charges from an ESP-fit or a DRESP fit on the given quantum method.
Pre-polarized charges from the AM1-BCC model{30,29}
Pre-polarized charges from HF/6-31G(d,p)
Vaccum charges from B3LYP/6-311++G(3df,3pd)
A and εin of eq. 3 for the solute internal dielectric. The atomic radii used in the internal dielectric are given in Table 1
ΔGnp from free energy perturbation{226}
ΔGnp calculated using the surface area (eq. 20) with the γ term optimized
Atomic radii are given in angstrom
Non-polar surface tension from eq. in cal/Å2
Average unsigned error in kcal/mol
Standard deviation of the unsigned error
Root-mean-square deviation in kcal/mol
Pearson correlation coefficient
Relative root mean square deviation
Average signed error in kcal/mol: experiment – calculated.