Date: Thu Mar 11 08:54:50 2021
Empirical | Name | Expt. |
PM7 |
PM6-D3H4 |
PM6-D3H4X |
PM6 |
PM6-DH2X |
PM6-DH+ |
C59N5H23 | 1 Circumcoronene adenine | -17.99 |
-2.75 |
2.62 |
2.62 |
14.62 |
10.93 |
10.93 |
C63N8H28O2 | 2 Circumcoronene GC base pair | -31.29 |
-17.12 |
-10.33 |
-10.33 |
7.93 |
9.51 |
9.51 |
C48H24 | 3 Coronene dimer | -23.22 |
-5.01 |
6.27 |
6.27 |
22.57 |
18.04 |
18.04 |
C18N16H20O4 | 4 GCGC base pair stack | -15.48 |
-10.55 |
-3.94 |
-3.94 |
8.94 |
5.64 |
5.64 |
C15N15H15O3 | 5 Guanine trimer | -2.10 |
-4.82 |
-1.14 |
-1.14 |
3.79 |
2.51 |
2.51 |
C36H76 | 6 Octadecane dimer | -12.96 |
-2.01 |
2.60 |
2.60 |
11.78 |
9.32 |
9.32 |
C33N6H42O6 | 7 Phenylalanine residues trimer | -25.99 |
-2.87 |
0.49 |
0.49 |
8.71 |
7.88 |
7.88 |