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Ground-state singlet (S0), and electronically excited triplet (T1)- and quintet (Q1)-state energetic minima (eV), computed using DFT and coupled cluster theory
| FePZn | FeNHCPZn | ||||||
| B3LYP | TPSSh | M06L | B3LYP | TPSSh | M06L | CCSD(T) | |
| S0 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| T1 | 0.72 | 0.87 | 0.83 | 1.35 | 1.36 | 1.29 | 1.95 |
| Q1 | 0.23 | 0.43 | 0.50 | 3.05 | 3.04 | 2.75 | 3.70 |
See SI Appendix.
