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Bootstrap statistical comparison between predicted and molecular dynamics solvent polarization hydration free energies for neutral molecules (Mobley dataset).
| ΔGPol
| |||||
|---|---|---|---|---|---|
| Slope | y-intercept | R2 | RMSE | MUE | |
| PSE-3 | 1.16(1) | −0.16(3) | 0.9528(2) | 1.162(2) | 0.832(1) |
| UC-PSE-3 | 1.07(1) | −0.20(4) | 0.9468(3) | 0.840(2) | 0.5375(9) |
| NgB-PSE-3 | 1.16(1) | −0.16(4) | 0.9536(2) | 1.155(2) | 0.829(1) |
| PC+/3D-RISM-PSE-3 | 1.06(1) | −0.21(4) | 0.9458(3) | 0.836(2) | 0.5332(9) |
