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.
| BPBE | BPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 11.46 | -6.6812 | 10.92 | -7.2198 |
| 2 | 56.60 | -26.6180 | 55.87 | -27.3513 |
| 3 | 30.01 | -12.1661 | 29.88 | -12.2999 |
| 4 | 30.01 | -12.1661 | 29.88 | -12.2999 |
| 5 | 10.86 | -7.1374 | 10.75 | -7.2453 |
| 6 | 10.86 | -7.1374 | 10.75 | -7.2453 |
| 7 | 20.01 | -10.3664 | 19.25 | -11.1348 |
| 8 | 44.47 | -12.5489 | 43.09 | -13.9317 |
| 9 | -7.96 | -10.2257 | -8.19 | -10.4610 |
| 10 | 83.06 | -23.1188 | 82.82 | -23.3582 |
| 11 | -2.96 | -10.3850 | -4.82 | -12.2483 |
| 12 | 43.70 | -16.4709 | 42.44 | -17.7257 |
| 13 | -7.98 | -7.6448 | -9.32 | -8.9802 |
| 14 | -7.98 | -7.6448 | -9.32 | -8.9802 |
| 15 | 6.39 | -6.9926 | 6.83 | -6.5533 |
| 16 | 6.39 | -6.9926 | 6.83 | -6.5533 |
| 17 | -2.90 | -6.0005 | -5.05 | -8.1471 |
| 18 | -2.90 | -6.0005 | -5.05 | -8.1471 |
| 19 | 6.68 | -6.9330 | 6.76 | -6.8537 |
| 20 | 6.68 | -6.9330 | 6.76 | -6.8537 |
| 21 | -19.69 | -7.1538 | -21.43 | -8.8877 |
| 22 | 14.47 | -5.6415 | 12.60 | -7.5074 |
| 23 | -1.55 | -4.4429 | -1.42 | -4.3124 |
| 24 | 22.16 | -7.4611 | 22.36 | -7.2556 |
| 25 | -11.12 | -8.3383 | -12.86 | -10.0829 |
| 26 | 9.81 | -7.5179 | 8.33 | -8.9972 |
| 27 | 2.05 | -8.9116 | 1.99 | -8.9674 |
| 28 | 43.54 | -3.6561 | 42.98 | -4.2162 |
| 29 | 6.16 | -8.5254 | 6.01 | -8.6789 |
| 30 | 9.05 | -1.6725 | 8.93 | -1.7902 |
| 31 | -0.96 | -4.1315 | -1.56 | -4.7330 |
| 32 | 24.35 | 1.6717 | 23.91 | 1.2315 |
| 33 | 0.61 | -1.1053 | -0.33 | -2.0460 |
| 34 | 40.73 | -1.0226 | 40.20 | -1.5477 |
| 35 | 3.99 | -2.8622 | 1.02 | -5.8268 |
| 36 | 29.21 | -3.7577 | 28.72 | -4.2466 |
| 37 | 45.88 | -2.2819 | 45.99 | -2.1652 |
| 38 | 30.90 | -2.2055 | 30.99 | -2.1160 |
| 39 | 0.89 | -4.8072 | 0.66 | -5.0422 |
| 40 | 1.03 | -7.6736 | 0.79 | -7.9106 |
| 41 | -3.41 | -8.5096 | -3.84 | -8.9422 |
| 42 | 13.85 | -7.3508 | 13.42 | -7.7770 |
| 43 | 6.32 | -5.7805 | 5.49 | -6.6093 |
| 44 | 9.70 | -5.5981 | 8.91 | -6.3920 |
| 45 | -2.71 | -9.4109 | -4.00 | -10.7007 |
| 46 | 11.17 | -8.4345 | 9.85 | -9.7528 |
| 47 | 4.43 | -5.1664 | 4.36 | -5.2364 |
| 48 | 4.43 | -5.1664 | 4.36 | -5.2364 |
| 49 | -9.07 | -12.2742 | -10.40 | -13.5988 |
| 50 | 1.70 | -11.0007 | 0.36 | -12.3417 |
| 51 | -3.40 | -5.0977 | -4.97 | -6.6710 |
| 52 | 0.12 | -7.7818 | -1.42 | -9.3221 |
| 53 | -5.93 | -9.3257 | -7.53 | -10.9323 |
| 54 | 13.11 | -6.7903 | 11.01 | -8.8942 |
| 55 | -9.80 | -11.6018 | -10.22 | -12.0240 |
| 56 | 24.88 | -8.5242 | 24.45 | -8.9460 |
| 57 | 2.50 | -11.2003 | 1.54 | -12.1559 |
| 58 | 1.73 | -6.3715 | 0.74 | -7.3616 |
| 59 | -0.97 | -4.0674 | -1.47 | -4.5658 |
| 60 | 20.64 | -2.5634 | 19.99 | -3.2072 |
| 61 | 4.10 | -6.5956 | 3.82 | -6.8819 |
| 62 | 1.49 | -11.6068 | 1.21 | -11.8935 |
| 63 | -0.39 | -3.8907 | -0.97 | -4.4697 |
| 64 | 11.95 | -5.3452 | 11.33 | -5.9684 |
| 65 | -7.14 | -16.9433 | -7.35 | -17.1455 |
| 66 | -4.40 | -14.7986 | -4.60 | -15.0024 |
| 67 | 2.90 | -5.1014 | 1.57 | -6.4312 |
| 68 | 13.22 | -9.1787 | 11.92 | -10.4837 |
| 69 | 5.22 | -2.2793 | 3.08 | -4.4175 |
| 70 | 10.38 | -7.9156 | 8.74 | -9.5600 |
| 71 | 4.22 | -6.1772 | 2.28 | -8.1243 |
| 72 | 12.48 | -4.9153 | 10.06 | -7.3434 |
| 73 | 6.98 | -7.5236 | 5.40 | -9.0952 |
| 74 | 10.08 | -7.7208 | 8.50 | -9.3043 |
| 75 | 32.00 | -6.3977 | 31.69 | -6.7100 |
| 76 | 32.00 | -6.3977 | 31.69 | -6.7100 |
| MD | -7.59 | -8.41 | ||
| MAD | 7.63 | 8.44 | ||
| RMSD | 8.78 | 9.52 | ||