Table 1.
Fitted nonlinear trend lines for the full PBE electrostatic solvation energy (kcal/mol) versus grid spacing using different methods. The nonlinear model to be fitted is y = a + bxc where x is the grid spacing. RMSrD: root-mean squared relative residue between the fitted values and input values. map: polarization charges are mapped onto the atomic surface. nomap: polarization charges are not mapped onto the atomic surface.
| Coefficient | a | b | c | r2 | RMSrD |
|---|---|---|---|---|---|
| Full PBE | −7.7915 | −1.9369 | 1.4284 | 0.9966 | 0.0011 |
| Charge view (map) | −7.7935 | 0.8683 | 3.5828 | 0.9768 | 0.00062 |
| Charge view (nomap) | −7.7838 | −1.6670 | 1.3078 | 0.9976 | 0.00087 |