Table 2. Comparison of the Performance of the 19 Studied Functionals, Including the B3PW91 Series with Variable Hartree–Fock Exchange Admixture, for the g-Tensor Calculations of the 20 Cu(II) Complexes in Terms of the Evaluation Parameters Defined in Eqs 2–4 and in the Text.
| functional | MD(gx,y) | MD(gz) | ‰ MPD(gx,y) | ‰ MPD(gz) | ‰ MAPD(gz) | MAPD(gzs) | MPD(Δg) | MAPD(Δg) |
|---|---|---|---|---|---|---|---|---|
| PBE | –0.023 | –0.115 | –11.3 | –51.9 | 51.9 | 55.7 | –57.8 | 57.8 |
| TPSS | –0.023 | –0.118 | –11.2 | –53.2 | 53.2 | 56.8 | –59.4 | 59.4 |
| TPSSh | –0.018 | –0.100 | –8.6 | –44.9 | 44.9 | 47.2 | –50.1 | 50.1 |
| B3LYP | –0.011 | –0.072 | –5.5 | –32.3 | 32.3 | 33.5 | –35.8 | 35.8 |
| PBE0 | –0.007 | –0.055 | –3.2 | –24.5 | 24.6 | 24.6 | –26.8 | 27.8 |
| BHandHLYP | 0.015 | 0.032 | 7.6 | 14.8 | 16.7 | 24.7 | 20.7 | 27.4 |
| B3PW91 (20%) | –0.011 | –0.071 | –5.3 | –31.7 | 31.7 | 32.8 | –35.1 | 35.1 |
| B3PW91-25% | –0.007 | –0.056 | –3.4 | –25.0 | 25.0 | 25.0 | –27.3 | 28.2 |
| B3PW91-30% | –0.003 | –0.039 | –1.3 | –17.5 | 19.5 | 20.1 | –18.7 | 22.8 |
| B3PW91-35% | 0.002 | –0.021 | 1.0 | –9.3 | 14.8 | 16.6 | –9.1 | 18.8 |
| B3PW91-40% | 0.007 | –0.002 | 3.4 | –0.5 | 12.4 | 15.7 | 1.5 | 18.7 |
| B3PW91-45% | 0.012 | 0.019 | 5.9 | 9.0 | 13.7 | 19.6 | 13.1 | 22.3 |
| B3PW91-50% | 0.017 | 0.041 | 8.4 | 18.9 | 19.5 | 28.2 | 25.7 | 29.8 |
| B3PW91-55% | 0.022 | 0.064 | 10.9 | 29.2 | 29.2 | 40.5 | 39.0 | 40.0 |
| LC-BLYP | –0.041 | –0.175 | –20.0 | –78.6 | 78.6 | 85.1 | –85.5 | 85.5 |
| CAM-B3LYP | –0.033 | –0.144 | –16.0 | –64.7 | 64.7 | 69.3 | –69.9 | 69.9 |
| B2PLYP | –0.018 | –0.070 | –8.8 | –31.7 | 31.7 | 39.2 | –36.8 | 36.8 |
| DSD-PBEP86 | –0.001 | 0.005 | –0.5 | 2.4 | 13.8 | 18.6 | 5.3 | 19.9 |
| PBE-QIDH | 0.003 | 0.019 | 1.7 | 8.6 | 14.6 | 19.3 | 13.4 | 23.4 |