All results were obtained with the def2-QZVP basis set.
For each data point of the subset, the actual result in Eh and the
deviation from the reference value (Res. - Ref.; in kcal/mol) are given.
At the end of the table, mean (MD), mean absolute (MAD) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| TPSSh | TPSSh-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 9.61 | -8.5344 | 9.33 | -8.8117 |
| 2 | 66.33 | -16.8909 | 65.95 | -17.2738 |
| 3 | 30.33 | -11.8544 | 30.26 | -11.9239 |
| 4 | 30.33 | -11.8544 | 30.26 | -11.9239 |
| 5 | 8.91 | -9.0878 | 8.85 | -9.1489 |
| 6 | 8.91 | -9.0878 | 8.85 | -9.1489 |
| 7 | 20.21 | -10.1721 | 19.78 | -10.6048 |
| 8 | 46.10 | -10.9227 | 45.33 | -11.6876 |
| 9 | -8.43 | -10.6978 | -8.58 | -10.8532 |
| 10 | 89.76 | -16.4240 | 89.60 | -16.5815 |
| 11 | -1.15 | -8.5763 | -2.19 | -9.6220 |
| 12 | 47.67 | -12.4952 | 46.96 | -13.2119 |
| 13 | -8.30 | -7.9623 | -9.04 | -8.6955 |
| 14 | -8.30 | -7.9623 | -9.04 | -8.6955 |
| 15 | 7.31 | -6.0673 | 7.51 | -5.8688 |
| 16 | 7.31 | -6.0673 | 7.51 | -5.8688 |
| 17 | -3.59 | -6.6940 | -4.79 | -7.8889 |
| 18 | -3.59 | -6.6940 | -4.79 | -7.8889 |
| 19 | 7.04 | -6.5736 | 7.04 | -6.5717 |
| 20 | 7.04 | -6.5736 | 7.04 | -6.5717 |
| 21 | -21.11 | -8.5718 | -22.06 | -9.5249 |
| 22 | 16.71 | -3.4044 | 15.68 | -4.4327 |
| 23 | -2.04 | -4.9266 | -1.99 | -4.8836 |
| 24 | 25.58 | -4.0426 | 25.64 | -3.9756 |
| 25 | -11.07 | -8.2935 | -12.02 | -9.2447 |
| 26 | 9.40 | -7.9344 | 8.58 | -8.7537 |
| 27 | 3.64 | -7.3171 | 3.63 | -7.3276 |
| 28 | 43.46 | -3.7374 | 43.19 | -4.0138 |
| 29 | 4.12 | -10.5651 | 4.04 | -10.6471 |
| 30 | 9.39 | -1.3284 | 9.33 | -1.3913 |
| 31 | -4.25 | -7.4241 | -4.56 | -7.7326 |
| 32 | 23.90 | 1.2244 | 23.68 | 1.0031 |
| 33 | -3.88 | -5.5977 | -4.40 | -6.1215 |
| 34 | 41.49 | -0.2649 | 41.17 | -0.5753 |
| 35 | 4.19 | -2.6561 | 2.55 | -4.2976 |
| 36 | 29.84 | -3.1346 | 29.53 | -3.4351 |
| 37 | 47.56 | -0.5970 | 47.63 | -0.5347 |
| 38 | 32.81 | -0.3029 | 32.86 | -0.2548 |
| 39 | -3.42 | -9.1212 | -3.55 | -9.2494 |
| 40 | 2.76 | -5.9447 | 2.63 | -6.0740 |
| 41 | 0.47 | -4.6339 | 0.24 | -4.8622 |
| 42 | 8.83 | -12.3673 | 8.61 | -12.5922 |
| 43 | 8.05 | -4.0529 | 7.63 | -4.4741 |
| 44 | 6.32 | -8.9831 | 5.91 | -9.3859 |
| 45 | 1.71 | -4.9920 | 0.97 | -5.7261 |
| 46 | 11.80 | -7.7953 | 11.06 | -8.5444 |
| 47 | 1.21 | -8.3914 | 1.17 | -8.4283 |
| 48 | 1.21 | -8.3914 | 1.17 | -8.4283 |
| 49 | -3.76 | -6.9635 | -4.45 | -7.6484 |
| 50 | 5.46 | -7.2409 | 4.77 | -7.9345 |
| 51 | -2.16 | -3.8625 | -3.01 | -4.7104 |
| 52 | 2.28 | -5.6163 | 1.45 | -6.4468 |
| 53 | -1.29 | -4.6862 | -2.24 | -5.6429 |
| 54 | 13.25 | -6.6524 | 12.04 | -7.8641 |
| 55 | -5.59 | -7.3939 | -5.82 | -7.6193 |
| 56 | 18.99 | -14.4052 | 18.77 | -14.6304 |
| 57 | 8.14 | -5.5625 | 7.60 | -6.0980 |
| 58 | 2.61 | -5.4939 | 2.05 | -6.0476 |
| 59 | -4.03 | -7.1320 | -4.32 | -7.4161 |
| 60 | 20.84 | -2.3562 | 20.48 | -2.7167 |
| 61 | -0.23 | -10.9284 | -0.38 | -11.0828 |
| 62 | 7.03 | -6.0668 | 6.88 | -6.2214 |
| 63 | -3.62 | -7.1219 | -3.93 | -7.4322 |
| 64 | 13.63 | -3.6735 | 13.29 | -4.0071 |
| 65 | 1.40 | -8.4037 | 1.29 | -8.5145 |
| 66 | 0.31 | -10.0888 | 0.20 | -10.2005 |
| 67 | 4.38 | -3.6206 | 3.66 | -4.3386 |
| 68 | 18.09 | -4.3067 | 17.39 | -5.0117 |
| 69 | 6.32 | -1.1818 | 5.14 | -2.3640 |
| 70 | 15.59 | -2.7050 | 14.67 | -3.6340 |
| 71 | 8.22 | -2.1756 | 7.10 | -3.2989 |
| 72 | 13.54 | -3.8644 | 12.17 | -5.2341 |
| 73 | 10.77 | -3.7330 | 9.90 | -4.6009 |
| 74 | 11.64 | -6.1589 | 10.77 | -7.0331 |
| 75 | 36.26 | -2.1373 | 36.08 | -2.3194 |
| 76 | 36.26 | -2.1373 | 36.08 | -2.3194 |
| MD | -6.58 | -7.04 | ||
| MAD | 6.62 | 7.07 | ||
| RMSD | 7.51 | 7.89 | ||