Table 1.
% | R [Å] | V [Å3]*10−7 | P [atm] | pΔV [kcal/mol] |
P [atm] | pΔV [kcal/mol] |
---|---|---|---|---|---|---|
Repulsive mode | Attractive mode | |||||
10 | 210 | 3.87 | 0.71 | 0 | 0.15 | 0 |
20 | 210 | 3.87 | 3.23 | 0 | 0.97 | 0 |
30 | 250 | 6.54 | 3.01 | 1216 | 0.16 | 352.2 |
40 | 290 | 10.2 | 1.40 | 2400 | 0.02 | 370.2 |
50 | 290 | 10.2 | 2.90 | 2400 | 0.11 | 370.2 |
60 | 290 | 10.2 | 6.21 | 2400 | 0.38 | 370.2 |
70 | 290 | 10.2 | 12.5 | 2400 | 0.79 | 370.2 |
78 | 290 | 10.2 | 23.5 | 2400 | 1.34 | 370.2 |