| Methods | T-Hg-T | ||||||
| HOMO | LUMO | ΔGap(L-H) | ΔG | ΔH | ΔE | Absorbance | |
| B3LYP PBE0 M06 | −6.46 −5.56 −6.76 | −1.15 −1.78 −0.95 | 5.30 5.78 5.81 | −595906.58 −595417.20 −595556.71 | −595862.38 −595373.64 −595513.17 | −595874.80 −595386.05 −595525.35 | 269.34 331.99 264.48 |