. Author manuscript; available in PMC: 2024 Oct 12.

Published in final edited form as: J Phys Chem B. 2023 Oct 3;127(40):8690–8696. doi: 10.1021/acs.jpcb.3c05343

Table 2.

Lennard-Jones Size Parameter Adjustments (ΔR_min) with Simulation Time^b

adjustment (ΔR_min)	R_min(ON3- SOD)	R_min(ON4- SOD)	Time (ns)
published parameters
0 (Lorentz–Berthelot)	3.11075	3.16040	40
+0.04925 (NBFIX ON3 only)	3.16	^a	40
+0.09 (CUFIX ON3 only)	3.20075	^a	40
search parameters
+0.09	3.20075	3.25040	40
+0.115	3.22575	3.27540	400
+0.1213	3.23205	3.28170	278
+0.1275	3.23825	3.28790	600
+0.1338	3.24455	3.29420	322
+0.14	3.25075	3.30040	600
+0.19	3.30075	3.35040	24
curve-fit value
+0.132	3.24275	3.29240	300

Unchanged from Lorentz–Berthelot combination rules.

Note that ε (ON3-SOD) = −0.075020 and ε (ON4-SOD) = −0.091070 based on Lorentz–Berthelot combination rules (geometric mean) and these are not changed.