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Bootstrap statistical comparison between predicted TΔSP (all UC and NgB corrections) or TΔSV (uncorrected 3D-RISM and parameter free corrections) and TΔSP from experiment for neutral molecules (Abraham and Cabani datasets).
|
TΔS
| |||||
|---|---|---|---|---|---|
| Slope | y-intercept | R2 | RMSE | MUE | |
| PSE-3 | 2.6(5) | −4(4) | 0.443(3) | 18.48(3) | 17.09(3) |
| UCT-PSE-3 | 0.56(8) | −3.7(7) | 0.521(3) | 1.495(5) | 1.157(4) |
| NgB-PSE-3 | 1.0(1) | −1(1) | 0.491(3) | 2.347(8) | 1.807(6) |
| PC+/3D-RISM-PSE-3 | 0.7(1) | −1.2(9) | 0.509(3) | 1.929(6) | 1.553(5) |
