Table 1. Vertical Electron Detachment Energies (in eV) and Relative Energies (ΔE in eV) of Isomeric Structures of (ScnF3n+1)− Anions (n = 1–4)a.
| system | ΔE | VDE |
|---|---|---|
| (ScF4)− | 0.00 | 10.01 |
| 1-(Sc2F7)− | 0.00 | 10.85 |
| 2-(Sc2F7)− | 0.16 | 10.44 |
| 3-(Sc2F7)− | 0.21 | 11.48 |
| 1-(Sc3F10)− | 0.00 | 11.32 |
| 2-(Sc3F10)− | 0.17 | 11.80 |
| 3-(Sc3F10)− | 0.31 | 11.53 |
| 4-(Sc3F10)− | 0.68 | 11.31 |
| 5-(Sc3F10)− | 1.19 | 11.45 |
| 6-(Sc3F10)− | 1.70 | 12.06 |
| 1-(Sc4F13)− | 0.00 | 12.29 |
| 2-(Sc4F13)− | 0.56 | 11.80 |
| 3-(Sc4F13)− | 1.30 | 11.44 |
| 4-(Sc4F13)− | 1.43 | 11.73 |
| 5-(Sc4F13)− | 1.64 | 11.56 |
| 6-(Sc4F13)− | 1.66 | 11.57 |
| 7-(Sc4F13)− | 1.68 | 11.93 |
| 8-(Sc4F13)− | 1.71 | 11.92 |
| 9-(Sc4F13)− | 1.85 | 11.51 |
| 10-(Sc4F13)− | 2.03 | 12.28 |
| 11-(Sc4F13)− | 2.38 | 12.02 |
| 12-(Sc4F13)− | 2.49 | 12.07 |
| 13-(Sc4F13)− | 4.05 | 12.38 |
a
The VDEs were calculated at the OVGF/SDD/aug-cc-pVDZ theory level, and ΔEs were determined at the CCSD/SDD/aug-cc-pVDZ theory level (both for the geometries optimized with the ωB97XD method and SDD/aug-cc-pVDZ basis sets).