Skip to main content
. 2021 Aug 12;61(8):3752–3757. doi: 10.1021/acs.jcim.1c00652

Table 1. Computed Values of μNaClex Using Thermodynamic Integration for Different Numbers of (Equidistant) λ Pointsa.

no. of λ points μNaClex [kJ mol–1]
102 –741.70.3
52 –741.90.3
36 –741.90.3
27 –742.00.5
22 –742.10.8
19 –742.60.8
9 –751.32.8
a

Spline fitting was used for the numerical integration. The subscripts in the second column show uncertainties computed as one standard deviation.