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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 ions (Fawcett and Marcus datasets).
|
TΔS
| |||||
|---|---|---|---|---|---|
| Slope | y-intercept | R2 | RMSE | MUE | |
| PSE-3 | 1.0(5) | −4(3) | 0.322(6) | 6.17(3) | 5.14(3) |
| UCT-PSE-3 | 0.7(1) | −3.8(10) | 0.573(5) | 2.18(1) | 1.75(1) |
| NgB-PSE-3 | 0.8(1) | −0.3(9) | 0.686(5) | 1.91(1) | 1.48(1) |
| PC+/3D-RISM-PSE-3 | 0.6(1) | −1.7(8) | 0.626(5) | 1.984(7) | 1.733(8) |
