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Bootstrap statistical comparison between predicted ΔH (all UC and NgB corrections) or Δε (uncorrected 3D-RISM and parameter free corrections) and ΔH from experiment for neutral molecules (Abraham and Cabani datasets).
| ΔH/Δε
| |||||
|---|---|---|---|---|---|
| Slope | y-intercept | R2 | RMSE | MUE | |
| PSE-3 | 1.19(7) | 1.1(8) | 0.799(2) | 2.77(1) | 2.028(8) |
| UCT-PSE-3 | 0.88(5) | −1.4(6) | 0.805(1) | 1.853(5) | 1.508(5) |
| NgB-PSE-3 | 1.18(7) | 1.1(8) | 0.799(2) | 2.77(1) | 2.036(8) |
| PC+/3D-RISM-PSE-3 | 0.98(6) | 0.4(7) | 0.797(2) | 2.120(6) | 1.673(6) |
