| Methods |
| AMOREA | KUYRIF | VAMPEF | FITLID | ||||
| S | Se | S | Se | S | Se | S | Se | ||
| B3LYP/6-311G (3df, 2p) | Nν | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 |
| Eint | −9.80 | −11.04 | −5.13 | −11.10 | −4.39 | −5.23 | −2.85 | −3.06 | |
| δ | 3.21 | 3.23 | 3.37 | 3.16 | 3.35 | 3.43 | 4.21 | 4.17 | |
| θ | 177 | 172 | 171 | 172 | 163 | 167 | 164 | 161 | |
| B3LYP-D3/6-311G (3df, 2p) | Nf | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
| Eint | −17.47 | −19.36 | −20.46 | −28.27 | −23.94 | −30.66 | −13.07 | −15.54 | |
| δ | 3.13 | 3.15 | 3.23 | 3.05 | 3.17 | 2.95 | 3.87 | 4.06 | |
| θ | 174 | 170 | 169 | 173 | 170 | 176 | 154 | 144 | |
| B3LYP-D3BJ/6-311G (3df, 2p) | Nf | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 2 |
| Eint | −18.15 | −20.37 | −21.34 | −32.49 | −27.36 | −39.85 | −14.09 | −16.86 | |
| δ | 3.06 | 3.08 | 3.09 | 2.91 | 3.07 | 2.51 | 3.74 | 3.76 | |
| θ | 171 | 171 | 172 | 173 | 169 | 177 | 154 | 152 | |
| MP2/6-311G (3df, 2p) | Eint | −19.93 | −21.24 | −25.10 | −34.66 | −36.22 | −62.50 | −15.59 | -- |
| δ | 3.01 | 3.05 | 2.98 | 2.82 | 2.89 | 2.26 | 3.47 | -- | |
| θ | 172 | 168 | 171 | 173 | 171 | 171 | 159 | -- | |