Table 3.
Binding energies (kcal/mol) of DNA nucleobases on mono-vacant defective graphene (C71H24) at the M06-2X and B97-D levels. The data in the parenthesis refer to those without BSSE. Basis sets, A:6-31G(d); B:6-311++G(d,p)
| M06-2X/A | M06-2X/B//M06-2X/A | B97-D/B//M06-2X/A | |
|---|---|---|---|
| Adenine | |||
| C71H24-ade-a | 16.2 | 14.2 (19.2) | 17.5 (22.2) |
| C105H28-ade-a | 16.5 | 14.3 (19.5) | 18.0 (22.8) |
| C71H24-ade-b | 15.4 | 13.4 (18.4) | 16.3 (21.0) |
| C71H24-ade-c | 15.3 | 13.5 (18.2) | 16.4 (20.8) |
| Guanine | |||
| C71H24-gua-a | 18.7 | 16.6 (22.3) | 18.9 (24.2) |
| C71H24-gua-b | 18.4 | 16.4 (22.0) | 17.1 (22.3) |
| C71H24-gua-c | 19.2 | 17.0 (22.5) | 19.5 (24.6) |
| C71H24-gua-d | 17.8 | 15.7 (21.0) | 18.8 (23.7) |
| Thymine | |||
| C71H24- thy-a | 15.2 | 13.7 (18.3) | 14.4 (18.6) |
| C71H24-thy-b | 16.7 | 15.3 (19.8) | 17.3 (21.5) |
| C71H24-thy-c | 17.3 | 15.8 (20.2) | 18.3 (22.3) |
| Cytosine | |||
| C71H24-cyt-a | 14.2 | 12.4 (16.9) | 13.2 (17.3) |
| C71H24-cyt-b | 16.0 | 14.5 (18.9) | 16.1 (20.2) |
| C71H24-cyt-c | 15.3 | 13.8 (18.0) | 15.8 (19.6) |