Table 5:
Performance of recalibrated models in predicting condensed phase properties of liquid NMA at 308 K. Statistical errors are estimated from block averaging.
| ρ (g/cc) | Dself × 105 cm2/s | ΔHv (kcal/mol) | ϵ | |
|---|---|---|---|---|
|
| ||||
| Expt. | 0.946a | 0.411b | 12.6 – 13.8c | 172d |
| Orig. | 0.948 ± 0.007 | 0.293 ± 0.013 | 14.7 ± 2.3 | 107 ± 2 |
| Set1 | 0.969 ± 0.007 | 0.744 ± 0.021 | 13.1 ± 2.3 | 87 ± 1 |
| Set2 | 0.970 ± 0.005 | 0.341 ± 0.016 | 15.6 ± 2.4 | 83 ± 1 |
| Set3 | 0.835 ± 0.010 | 0.184 ± 0.006 | 14.0 ± 2.3 | 118 ± 3 |
| Set4 | 0.970 ± 0.005 | 0.081 ± 0.005 | 16.8 ± 2.3 | 97 ± 3 |
| Set5 | 0.916 ± 0.006 | 0.490 ± 0.010 | 13.0 ± 2.2 | 123 ± 1 |