Table 5. MSE and RMSE Values (in kcal mol–1) between the Set of Expected EHB Values and Set of Predicted EHB Values from Different Single Parameter and Multiparameter Modelsa.
MSE |
RMSE |
|||||
---|---|---|---|---|---|---|
parameter | weak | strong | all | weak | strong | all |
ρ | 0.32 | 0.33 | 0.33 | 0.56 | 0.58 | 0.58 |
∇2ρ | 0.59 | 0.63 | 0.62 | 0.77 | 0.79 | 0.79 |
E(2) | 0.20 | 0.25 | 0.23 | 0.45 | 0.50 | 0.49 |
H–A | 0.44 | 0.49 | 0.47 | 0.66 | 0.7 | 0.69 |
D–H | 0.17 | 0.16 | 0.17 | 0.41 | 0.4 | 0.41 |
3-P model | 0.54 | 0.20 | 0.30 | 0.74 | 0.45 | 0.55 |
5-P model | 0.12 | 0.07 | 0.09 | 0.34 | 0.28 | 0.30 |
“Weak” and “strong” correspond to H-bonds with EHB < 4 and 15 kcal mol–1 ≥ EHB ≥ 4 kcal mol–1, respectively.