| Compound | E0 (B3LYP/6-311G**) (a.u.) |
|
|
| Pyrene | −615.910480870 | 227.80 | 225.5 |
| 1-chloropyrene | −1075.53096880 | 103.13 | NA |
| 2-chloropyrene | −1075.53213120 | 106.95 | NA |
| 4-chloropyrene | −1075.53084833 | 102.78 | NA |
Calculated (kJ/mol)
Experimental (kJ/mol)