Table 3.

Optimized radii (Å) and inner dielectrics with sensitivity^a accounting for all molecule sets (Figure 3) – parameter sets P2E and P1E

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

^aSmallest parameter variation required to produce a 1% additional error in fitting function (see Method section for details).

^bReference 60.