| Set |
PM6-ORG | No. in set | PM6-D3H4X | No. in set | PM6-D3H4 | No. in set | PM6 | No. in set | PM7 | No. in set |
| S22 | 0.87 | 22 |
0.65 | 22 |
0.65 | 22 |
3.38 | 22 |
0.76 | 22 |
| S12L | 8.47 | 12 |
10.62 | 12 |
10.62 | 12 |
13.36 | 12 |
23.63 | 12 |
| S66 | 1.00 | 66 |
0.49 | 66 |
0.49 | 66 |
2.67 | 66 |
0.77 | 66 |
| L7 | 5.38 | 7 |
3.92 | 7 |
3.92 | 7 |
11.19 | 7 |
6.41 | 7 |
| X40 | 1.15 | 40 |
1.19 | 40 |
1.44 | 40 |
1.73 | 40 |
1.83 | 40 |
| D3H4 Ionic | 1.39 | 15 |
1.35 | 15 |
1.35 | 15 |
4.26 | 15 |
1.44 | 15 |
| Repulsive interactions | 1.70 | 526 |
1.87 | 526 |
2.10 | 526 |
1.83 | 526 |
2.44 | 526 |
| All | 1.73 | 688 |
1.82 | 688 |
2.01 | 688 |
2.30 | 688 |
2.58 | 688 |