Table 1.
Structure | Electronic+thermal energy at 298 K (kcal/mol) | ΔE(kcal/mol) |
---|---|---|
2 | −349121.24 | 16.1 |
3 | −349137.30 | 0 |
4 | −315491.38 | 0 |
5 | −267529.07 | 47962.3 |
6 | −444844.96 | 12.3 |
7 | −444857.24 | 0 |
8 | −195089.64 | 0 |
9 | −195080.37 | 9.3 |
10 | −195077.75 | 11.9 |
11 | −469491.61 | 0 |
12 | −469481.97 | 9.6 |
13 | −219739.58 | 0 |
14 | −219730.34 | 9.2 |
15 | −219727.71 | 11.9 |