Table 3.
Atom type description | Optimal value (P2E) | Sensitivity (P2E) | Optimal value (P1E) | Sensitivity (P1E) | Bondi Radiib |
---|---|---|---|---|---|
alkanes | |||||
C alkyl | 1.39 | 0.04 | 1.13 | 0.03 | 1.70 |
H bond on an alkyl C | 0.99 | 0.02 | 0.78 | 0.05 | 1.20 |
Dielectric alkanes | 4.98 | 0.27 | 11.70 | 1.18 | |
| |||||
aromatics | |||||
C aromatic | 1.32 | 0.05 | 1.30 | 0.04 | 1.70 |
H bonded to aromatic C or N | 0.64 | 0.09 | 0.78 | 0.05 | 1.20 |
N aromatic | 1.06 | 0.16 | 1.10 | 0.14 | 1.55 |
O furan-like aromatic | 0.74 | 0.23 | 0.75 | 0.27 | 1.52 |
O in pyridone carbonyl | 0.95 | 0.25 | 1.03 | 0.16 | 1.52 |
S thiophene-like | 1.50 | 0.06 | 1.58 | 0.05 | 1.80 |
Dielectric aromatics | 14.56 | 1.50 | 11.70 | 1.18 |
Smallest parameter variation required to produce a 1% additional error in fitting function (see Method section for details).
Reference 60.