Table 18.
D0 Expt. | Experimental error | Best estimate CCSD(T) | B3LYP (QZVP(−g)) | B3LYP-LOC (QZVP(−g)) | |
---|---|---|---|---|---|
ScCH3 | 30.7 | 7.0 | 51.5 | 51.1 | 46.9 |
57.7 | 3.0 | 55.5 | 60.0 | 55.0 | |
50.0 | 2.3 | 47.5 | 49.7 | 44.4 | |
56.0 | 3.0 | 55.6 | 61.9 | 55.6 | |
CoO | 90.9 | 1.4 | 88.8 | 91.9 | 90.1 |