Table 1.
SCO energy parameters for different geometries.
| Relative energy | Interaction energy | ||||
|---|---|---|---|---|---|
| (eV) | (eV) | ||||
| LS | HS | HS–LS | LS | HS | |
| geo1 | 0.000 | 0.487 | 0.487 | −0.127 | −0.080 |
| geo2 | 0.046 | 0.519 | 0.473 | −0.081 | −0.049 |
| geo3 | 0.123 | 0.654 | 0.530 | −0.003 | 0.086 |
| geo1_1contact | 0.285 | 0.649 | 0.408 | 0.159 | 0.126 |
| geo1_2contacts | 0.256 | 0.725 | 0.470 | 0.129 | 0.158 |
| Isolated molecule | 0.440 | ||||
The relative energy of the LS and HS spin states and interaction energy for SCO2 complex encapsulated in an SWCNT(16,8), resulting from rPBE periodic calculations at 0 K.