|
z
i
|
z
j
| |
| |
| |
|
| |
|---|
|
(e
l
)
|
(e
l
)
|
1/κ
|
2/κ
|
1/κ
|
2/κ
|
1/κ
|
2/κ
|
1/κ
|
2/κ
|
|---|
|
+1
|
+1
|
0.3(0.0)
|
0.1(0.0)
|
0.3(0.0)
|
0.1(0.0)
|
0.3(0.0)
|
0.1(0.0)
|
0.3
|
0.1
|
|
+1
|
-1
|
-0.3(0.0)
|
-0.1(0.0)
|
-0.3(0.0)
|
0.1(0.0)
|
0.3(0.0)
|
0.1(0.0)
|
-0.3
|
-0.1
|
|
+5
|
+5
|
6.4(0.0)
|
3.3(0.0)
|
6.6(0.1)
|
3.5(0.0)
|
6.7(0.0)
|
3.6(0.0)
|
7.4
|
4.0
|
|
+5
|
-5
|
-9.4(0.0)
|
-3.7(0.0)
|
-9.6(0.2)
|
-3.9(0.1)
|
-9.7(0.1)
|
4.0(0.1)
|
-11.6
|
-4.6
|
|
+10
|
+10
|
18.1(0.0)
|
11.4(0.0)
|
18.8(0.1)
|
12.0(0.1)
|
19.4(0.1)
|
12.6(0.1)
|
4.2
|
12.8
|
|
+10
|
-10
|
-97.6(0.7)
|
-18.4(0.1)
|
-98.1(0.4)
|
-19.0(0.1)
|
-98.9(0.7)
|
-19.6(0.1)
|
-72.4
|
-22.0
|
- Computed values with electrostatic potential grids only (EP) are compared to the computed values with electrostatic potential grids plus the Debye-Hückel potential (EP+DHP) and to the analytical values (A). Lower bounds to integrate the B22 were set to one or two Debye lengths (1/ κ), see manuscript for details. B22 values are given in unit of (mol mL g -2) x 10 4 with standard deviations in parentheses.
