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.
| B97 | B97-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 13.47 | -4.6651 | 12.71 | -5.4261 |
| 2 | 65.03 | -18.1864 | 63.85 | -19.3682 |
| 3 | 35.41 | -6.7727 | 35.16 | -7.0184 |
| 4 | 35.41 | -6.7727 | 35.16 | -7.0184 |
| 5 | 13.99 | -4.0103 | 13.88 | -4.1210 |
| 6 | 13.99 | -4.0103 | 13.88 | -4.1210 |
| 7 | 21.49 | -8.8948 | 20.84 | -9.5430 |
| 8 | 49.90 | -7.1224 | 48.09 | -8.9269 |
| 9 | -5.68 | -7.9488 | -5.97 | -8.2382 |
| 10 | 91.53 | -14.6523 | 91.23 | -14.9525 |
| 11 | -3.72 | -11.1490 | -5.55 | -12.9803 |
| 12 | 45.45 | -14.7244 | 44.76 | -15.4140 |
| 13 | -6.88 | -6.5416 | -8.87 | -8.5316 |
| 14 | -6.88 | -6.5416 | -8.87 | -8.5316 |
| 15 | 7.47 | -5.9093 | 7.39 | -5.9926 |
| 16 | 7.47 | -5.9093 | 7.39 | -5.9926 |
| 17 | -3.23 | -6.3338 | -6.06 | -9.1629 |
| 18 | -3.23 | -6.3338 | -6.06 | -9.1629 |
| 19 | 6.65 | -6.9641 | 5.93 | -7.6787 |
| 20 | 6.65 | -6.9641 | 5.93 | -7.6787 |
| 21 | -19.86 | -7.3209 | -22.21 | -9.6698 |
| 22 | 16.29 | -3.8191 | 13.68 | -6.4345 |
| 23 | -1.78 | -4.6656 | -2.02 | -4.9136 |
| 24 | 24.29 | -5.3323 | 23.60 | -6.0230 |
| 25 | -9.74 | -6.9620 | -12.37 | -9.5870 |
| 26 | 10.26 | -7.0684 | 8.03 | -9.2997 |
| 27 | 3.57 | -7.3926 | 2.84 | -8.1223 |
| 28 | 42.99 | -4.2121 | 41.78 | -5.4179 |
| 29 | 7.69 | -7.0041 | 7.31 | -7.3790 |
| 30 | 11.30 | 0.5797 | 11.03 | 0.3055 |
| 31 | 1.01 | -2.1590 | 0.33 | -2.8435 |
| 32 | 26.42 | 3.7382 | 26.09 | 3.4058 |
| 33 | 1.68 | -0.0417 | 0.21 | -1.5131 |
| 34 | 42.88 | 1.1322 | 42.01 | 0.2633 |
| 35 | 4.67 | -2.1840 | 1.15 | -5.7036 |
| 36 | 25.64 | -7.3308 | 25.19 | -7.7822 |
| 37 | 46.57 | -1.5857 | 46.85 | -1.3123 |
| 38 | 32.17 | -0.9400 | 32.39 | -0.7180 |
| 39 | -1.61 | -7.3078 | -2.09 | -7.7869 |
| 40 | 4.57 | -4.1285 | 4.09 | -4.6124 |
| 41 | -0.50 | -5.6018 | -1.29 | -6.3944 |
| 42 | 11.89 | -9.3143 | 11.11 | -10.0866 |
| 43 | 9.43 | -2.6728 | 8.22 | -3.8786 |
| 44 | 8.18 | -7.1194 | 7.09 | -8.2085 |
| 45 | -1.22 | -7.9184 | -2.67 | -9.3732 |
| 46 | 12.42 | -7.1842 | 10.86 | -8.7356 |
| 47 | 6.65 | -2.9547 | 6.44 | -3.1639 |
| 48 | 6.65 | -2.9547 | 6.44 | -3.1639 |
| 49 | -7.27 | -10.4651 | -8.88 | -12.0810 |
| 50 | 3.74 | -8.9622 | 2.07 | -10.6299 |
| 51 | -2.57 | -4.2719 | -4.39 | -6.0901 |
| 52 | 2.36 | -5.5393 | 0.65 | -7.2454 |
| 53 | -4.44 | -7.8360 | -6.10 | -9.5031 |
| 54 | 14.71 | -5.1868 | 12.34 | -7.5567 |
| 55 | -7.94 | -9.7428 | -8.58 | -10.3809 |
| 56 | 22.49 | -10.9077 | 21.86 | -11.5447 |
| 57 | 5.03 | -8.6721 | 3.92 | -9.7756 |
| 58 | 1.22 | -6.8842 | 0.00 | -8.1035 |
| 59 | -0.31 | -3.4107 | -1.01 | -4.1126 |
| 60 | 26.30 | 3.0971 | 25.23 | 2.0309 |
| 61 | 1.60 | -9.0964 | 1.03 | -9.6748 |
| 62 | 6.66 | -6.4376 | 6.08 | -7.0171 |
| 63 | 0.45 | -3.0534 | -0.45 | -3.9508 |
| 64 | 18.59 | 1.2899 | 17.57 | 0.2662 |
| 65 | -4.52 | -14.3168 | -4.94 | -14.7420 |
| 66 | -3.40 | -13.7963 | -3.83 | -14.2252 |
| 67 | 2.86 | -5.1361 | 1.21 | -6.7945 |
| 68 | 15.22 | -7.1768 | 13.65 | -8.7501 |
| 69 | 5.64 | -1.8637 | 3.20 | -4.3035 |
| 70 | 12.48 | -5.8193 | 10.73 | -7.5678 |
| 71 | 5.96 | -4.4423 | 3.89 | -6.5053 |
| 72 | 14.10 | -3.2961 | 11.39 | -6.0100 |
| 73 | 8.70 | -5.7987 | 6.89 | -7.6121 |
| 74 | 11.33 | -6.4675 | 9.47 | -8.3256 |
| 75 | 35.83 | -2.5697 | 35.00 | -3.4042 |
| 76 | 35.83 | -2.5697 | 35.00 | -3.4042 |
| MD | -5.91 | -7.04 | ||
| MAD | 6.17 | 7.20 | ||
| RMSD | 7.08 | 8.08 | ||