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| Quantity | CASCI(6e,6o) | CASCI(8e,7o) |
|---|---|---|
| S1–S0 | 0.484 | 0.474 |
| S2–S0 | 0.484 | 0.474 |
| T1–S0 | 0.405 | 0.403 |
| T2–S0 | 0.405 | 0.403 |
| BE | 0.164 | 0.157 |
Binding energies (BE) and vertical singlet–singlet, singlet–triplet gaps from CASCI(6e,6o) and CASCI(8e,7o). Gaps are computed at the equilibrium geometry R = 1.357 Å and listed in Hartree units.
