Table 5. Calculated isotropic HyFCCs (MHz) for cobaltocene and U(C7H7)2– a .
| Functional | Approach | Co(C5H5)2 |
U(C7H7)2– |
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| BP | SR-ZORA | 4.95 | –2.97 | –0.59 | 5.10 |
| SR-ZORA b | 4.85 | –2.97 | –0.18 | 5.19 | |
| SO-ZORA | 4.81 | –2.97 | –0.64 (–1.55) c | –1.33 (–0.95) c | |
| PBE | SR-ZORA | 5.39 | –2.86 | –0.69 | 5.02 |
| SR-ZORA b | 5.28 | –2.86 | –0.28 | 5.12 | |
| SO-ZORA | 5.37 | –2.86 | –0.65 | –1.34 | |
| B3LYP | SR-ZORA | 5.56 | –1.85 | –1.12 | 4.99 |
| SO-ZORA | 5.43 | –1.86 | –0.61 | –1.15 | |
| PBE0 | SR-ZORA | 6.00 | –1.96 | –1.36 | 5.32 |
| SO-ZORA | 5.88 | –1.97 | –0.64 (–2.20) c | –1.15 (–1.48) c | |
| Expt. d | — | –2.4 | — | –2.7 | |
aGS data. The JT BP/TZ2P geometry is used for cobaltocene while the eclipsed experimental geometry is used for U(C7H7)2–.
bPerturbative treatment of SOC.
cThe value in parenthesis were obtained from a spin-unrestricted collinear SO-ZORA calculation using TZP basis sets.