| Empirical | Name | Expt. |
PM6-ORG |
PM6-D3H4X |
PM6-D3H4 |
PM6 |
PM7 |
| C59N5H23 | 1 Circumcoronene adenine | -17.99 |
4.24 |
2.62 |
2.62 |
14.62 |
-2.75 |
| C63N8H28O2 | 2 Circumcoronene GC base pair | -31.29 |
-11.38 |
-10.25 |
-10.25 |
7.93 |
-17.08 |
| C48H24 | 3 Coronene dimer | -23.22 |
6.20 |
6.27 |
6.27 |
22.57 |
-5.01 |
| C18N16H20O4 | 4 GCGC base pair stack | -15.48 |
-6.07 |
-3.91 |
-3.91 |
8.94 |
-10.46 |
| C15N15H15O3 | 5 Guanine trimer | -2.10 |
-1.32 |
-1.14 |
-1.14 |
3.79 |
-4.78 |
| C36H76 | 6 Octadecane dimer | -12.96 |
-4.22 |
2.60 |
2.60 |
11.77 |
-2.01 |
| C33N6H42O6 | 7 Phenylalanine residues trimer | -25.99 |
4.20 |
0.64 |
0.64 |
8.71 |
-2.81 |