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.
| TPSS0 | TPSS0-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 11.63 | -6.5123 | 11.36 | -6.7810 |
| 2 | 74.92 | -8.2978 | 74.55 | -8.6724 |
| 3 | 33.90 | -8.2763 | 33.83 | -8.3454 |
| 4 | 33.90 | -8.2763 | 33.83 | -8.3454 |
| 5 | 10.72 | -7.2810 | 10.66 | -7.3378 |
| 6 | 10.72 | -7.2810 | 10.66 | -7.3378 |
| 7 | 24.08 | -6.2984 | 23.66 | -6.7210 |
| 8 | 51.12 | -5.9006 | 50.36 | -6.6565 |
| 9 | -6.08 | -8.3481 | -6.23 | -8.4980 |
| 10 | 99.77 | -6.4055 | 99.62 | -6.5575 |
| 11 | 2.94 | -4.4858 | 1.92 | -5.5070 |
| 12 | 54.43 | -5.7442 | 53.73 | -6.4354 |
| 13 | -4.84 | -4.5014 | -5.57 | -5.2333 |
| 14 | -4.84 | -4.5014 | -5.57 | -5.2333 |
| 15 | 10.16 | -3.2232 | 10.34 | -3.0379 |
| 16 | 10.16 | -3.2232 | 10.34 | -3.0379 |
| 17 | -0.71 | -3.8149 | -1.90 | -5.0043 |
| 18 | -0.71 | -3.8149 | -1.90 | -5.0043 |
| 19 | 9.62 | -3.9857 | 9.61 | -4.0014 |
| 20 | 9.62 | -3.9857 | 9.61 | -4.0014 |
| 21 | -18.34 | -5.8039 | -19.29 | -6.7534 |
| 22 | 20.46 | 0.3460 | 19.43 | -0.6795 |
| 23 | -0.35 | -3.2376 | -0.31 | -3.2029 |
| 24 | 29.20 | -0.4247 | 29.24 | -0.3790 |
| 25 | -7.66 | -4.8756 | -8.60 | -5.8192 |
| 26 | 13.60 | -3.7336 | 12.78 | -4.5509 |
| 27 | 6.75 | -4.2078 | 6.73 | -4.2288 |
| 28 | 47.03 | -0.1747 | 46.74 | -0.4622 |
| 29 | 5.76 | -8.9298 | 5.68 | -9.0119 |
| 30 | 10.98 | 0.2573 | 10.91 | 0.1944 |
| 31 | -3.19 | -6.3644 | -3.50 | -6.6675 |
| 32 | 24.51 | 1.8329 | 24.30 | 1.6172 |
| 33 | -3.48 | -5.2042 | -4.00 | -5.7191 |
| 34 | 43.67 | 1.9186 | 43.36 | 1.6088 |
| 35 | 5.17 | -1.6765 | 3.58 | -3.2721 |
| 36 | 32.63 | -0.3439 | 32.33 | -0.6400 |
| 37 | 47.62 | -0.5365 | 47.69 | -0.4742 |
| 38 | 33.72 | 0.6067 | 33.76 | 0.6550 |
| 39 | -1.92 | -7.6191 | -2.05 | -7.7479 |
| 40 | 4.23 | -4.4694 | 4.10 | -4.5993 |
| 41 | 3.15 | -1.9521 | 2.92 | -2.1799 |
| 42 | 11.08 | -10.1182 | 10.86 | -10.3426 |
| 43 | 9.08 | -3.0240 | 8.67 | -3.4290 |
| 44 | 7.75 | -7.5494 | 7.36 | -7.9361 |
| 45 | 5.17 | -1.5278 | 4.47 | -2.2306 |
| 46 | 14.43 | -5.1684 | 13.71 | -5.8862 |
| 47 | 1.98 | -7.6178 | 1.95 | -7.6547 |
| 48 | 1.98 | -7.6178 | 1.95 | -7.6547 |
| 49 | 1.22 | -1.9848 | 0.55 | -2.6505 |
| 50 | 9.68 | -3.0194 | 9.01 | -3.6937 |
| 51 | -0.51 | -2.2110 | -1.33 | -3.0292 |
| 52 | 4.31 | -3.5866 | 3.51 | -4.3875 |
| 53 | 2.37 | -1.0312 | 1.45 | -1.9518 |
| 54 | 15.84 | -4.0582 | 14.67 | -5.2303 |
| 55 | -2.01 | -3.8086 | -2.23 | -4.0340 |
| 56 | 20.99 | -12.4114 | 20.76 | -12.6365 |
| 57 | 11.92 | -1.7831 | 11.41 | -2.2937 |
| 58 | 4.89 | -3.2116 | 4.36 | -3.7403 |
| 59 | -3.03 | -6.1283 | -3.30 | -6.4006 |
| 60 | 21.56 | -1.6362 | 21.22 | -1.9847 |
| 61 | 1.76 | -8.9433 | 1.60 | -9.0981 |
| 62 | 10.11 | -2.9894 | 9.96 | -3.1445 |
| 63 | -2.47 | -5.9693 | -2.77 | -6.2737 |
| 64 | 14.59 | -2.7073 | 14.27 | -3.0350 |
| 65 | 6.96 | -2.8421 | 6.85 | -2.9536 |
| 66 | 4.75 | -5.6463 | 4.64 | -5.7586 |
| 67 | 6.46 | -1.5395 | 5.77 | -2.2296 |
| 68 | 20.67 | -1.7297 | 19.99 | -2.4067 |
| 69 | 8.28 | 0.7765 | 7.14 | -0.3641 |
| 70 | 18.27 | -0.0274 | 17.38 | -0.9183 |
| 71 | 10.81 | 0.4147 | 9.73 | -0.6662 |
| 72 | 15.82 | -1.5777 | 14.50 | -2.9014 |
| 73 | 13.24 | -1.2641 | 12.40 | -2.0977 |
| 74 | 14.03 | -3.7701 | 13.19 | -4.6101 |
| 75 | 38.52 | 0.1194 | 38.36 | -0.0425 |
| 76 | 38.52 | 0.1194 | 38.36 | -0.0425 |
| MD | -3.87 | -4.31 | ||
| MAD | 4.03 | 4.42 | ||
| RMSD | 4.91 | 5.23 | ||