Table 5.
Comparison of the besta functionals for 1a–34[O].
| MAD/RMSD (ppm) | ||||||
|
|
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| Opt/NMRb | P3 and P4 training set | 1a–34[O] | P–P: 8–10 | 1a–7, 11–34[O] | P=C: 1a, 8PB, 21–26 | 2–8PA, 9–20, 27–34[O] |
|
| ||||||
| M06-2X/B3LYP | 6.5/8.0 | 7.1/9.9 | 15.6/18.5 | 5.4/7.1 | 9.7/14.0 | 6.4/8.5 |
| M06-2X/ M06-2X | 4.1/5.7 | 10.3/16.3 | 13.7/18.8 | 9.7/15.7 | 29.1/32.8 | 5.4/7.1 |
| PBE0/PBE0c | 7.8/9.7 | 8.2/12.3 d | 6.9/8.5 | 8.5/12.9 | 6.6/8.2 | 8.7/13.1 |
| M06-2X/M06-L | 7.2/8.8 | 7.5/9.3 | 9.3/10.7 | 7.2/9.0 | 8.2/9.6 | 7.4/9.2 |
| M06-2X/TPSSTPSS*e | 6.7/8.2 | 8.7/12.1 | 11.8/13.1 | 8.0/11.8 | 17.2/20.7 | 6.4/8.4 |
| M06-2X/ωB97x-D | 5.9/7.3 | 6.8/9.1 | 11.6/13.8 | 5.8/7.9 | 10.4/13.9 | 5.9/7.4 |
| ωB97x-D/ωB97x-D | 6.1/7.5 | 7.4/9.4 | 11.0/13.3 | 6.6/8.4 | 9.8/12.6 | 6.7/8.3 |
| M06-2X/PBE0 | 5.8/7.1 | 6.9/8.5 | 10.8/13.0 | 6.1/7.2 | 8.4/10.7 | 6.5/7.7 |
aBest results are in bold. bFunctionals for optimization (6-31+G(d,p) basis set) and NMR (6-311+G(2d,p) basis set), both with CHCl3 solvation (IEF-PCM) except as noted. cOptimization and NMR following Latypov, gas phase and 6-31+G(d) and 6-311G(2d,2p) basis sets, respectively. dWithout 32, MAD/RMSD = 7.1/8.6 ppm. eCSGT NMR method; all others are GIAO.