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. J. Chem. Theory Comput. 2011, 7, 291-309.
| PTPSS | PTPSS-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 17.16 | -0.9803 | 17.00 | -1.1438 |
| 2 | 77.04 | -6.1802 | 76.80 | -6.4161 |
| 3 | 38.52 | -3.6637 | 38.47 | -3.7099 |
| 4 | 38.52 | -3.6637 | 38.47 | -3.7099 |
| 5 | 15.09 | -2.9131 | 15.06 | -2.9390 |
| 6 | 15.09 | -2.9131 | 15.06 | -2.9390 |
| 7 | 27.26 | -3.1152 | 27.03 | -3.3527 |
| 8 | 53.33 | -3.6900 | 52.87 | -4.1548 |
| 9 | 2.80 | 0.5297 | 2.73 | 0.4638 |
| 10 | 104.16 | -2.0206 | 104.09 | -2.0880 |
| 11 | 4.88 | -2.5549 | 4.29 | -3.1436 |
| 12 | 56.53 | -3.6429 | 56.16 | -4.0065 |
| 13 | -5.37 | -5.0337 | -5.85 | -5.5114 |
| 14 | -5.37 | -5.0337 | -5.85 | -5.5114 |
| 15 | 10.40 | -2.9762 | 10.51 | -2.8677 |
| 16 | 10.40 | -2.9762 | 10.51 | -2.8677 |
| 17 | 0.28 | -2.8180 | -0.48 | -3.5808 |
| 18 | 0.28 | -2.8180 | -0.48 | -3.5808 |
| 19 | 11.06 | -2.5455 | 11.02 | -2.5868 |
| 20 | 11.06 | -2.5455 | 11.02 | -2.5868 |
| 21 | -17.19 | -4.6532 | -17.81 | -5.2660 |
| 22 | 18.63 | -1.4829 | 17.96 | -2.1487 |
| 23 | 0.94 | -1.9548 | 0.95 | -1.9429 |
| 24 | 28.12 | -1.5044 | 28.12 | -1.5035 |
| 25 | -8.14 | -5.3622 | -8.75 | -5.9676 |
| 26 | 12.82 | -4.5150 | 12.28 | -5.0469 |
| 27 | 7.20 | -3.7628 | 7.14 | -3.8215 |
| 28 | 45.46 | -1.7359 | 45.22 | -1.9773 |
| 29 | 11.85 | -2.8353 | 11.80 | -2.8911 |
| 30 | 9.84 | -0.8821 | 9.80 | -0.9248 |
| 31 | 0.31 | -2.8633 | 0.11 | -3.0582 |
| 32 | 23.07 | 0.3949 | 22.94 | 0.2597 |
| 33 | 0.57 | -1.1473 | 0.27 | -1.4524 |
| 34 | 41.97 | 0.2227 | 41.79 | 0.0374 |
| 35 | 7.41 | 0.5566 | 6.50 | -0.3543 |
| 36 | 32.88 | -0.0890 | 32.72 | -0.2498 |
| 37 | 49.12 | 0.9590 | 49.16 | 1.0014 |
| 38 | 33.30 | 0.1906 | 33.33 | 0.2235 |
| 39 | 2.77 | -2.9279 | 2.68 | -3.0162 |
| 40 | 5.60 | -3.0972 | 5.51 | -3.1861 |
| 41 | 3.24 | -1.8623 | 3.08 | -2.0156 |
| 42 | 17.59 | -3.6072 | 17.44 | -3.7583 |
| 43 | 9.33 | -2.7694 | 9.09 | -3.0095 |
| 44 | 12.20 | -3.0953 | 11.98 | -3.3229 |
| 45 | 5.38 | -1.3191 | 5.01 | -1.6879 |
| 46 | 16.86 | -2.7382 | 16.48 | -3.1171 |
| 47 | 5.35 | -4.2453 | 5.33 | -4.2702 |
| 48 | 5.35 | -4.2453 | 5.33 | -4.2702 |
| 49 | 1.94 | -1.2598 | 1.53 | -1.6676 |
| 50 | 11.30 | -1.3963 | 10.89 | -1.8100 |
| 51 | 0.55 | -1.1459 | 0.07 | -1.6264 |
| 52 | 6.26 | -1.6410 | 5.79 | -2.1098 |
| 53 | 2.63 | -0.7736 | 2.16 | -1.2446 |
| 54 | 18.17 | -1.7283 | 17.54 | -2.3594 |
| 55 | -0.92 | -2.7235 | -1.08 | -2.8758 |
| 56 | 28.81 | -4.5854 | 28.66 | -4.7376 |
| 57 | 12.22 | -1.4806 | 11.95 | -1.7530 |
| 58 | 7.18 | -0.9189 | 6.90 | -1.2036 |
| 59 | -0.08 | -3.1773 | -0.22 | -3.3216 |
| 60 | 21.87 | -1.3262 | 21.68 | -1.5219 |
| 61 | 7.48 | -3.2175 | 7.38 | -3.3230 |
| 62 | 9.65 | -3.4532 | 9.54 | -3.5589 |
| 63 | 0.81 | -2.6919 | 0.62 | -2.8832 |
| 64 | 14.71 | -2.5930 | 14.50 | -2.8000 |
| 65 | 8.43 | -1.3652 | 8.36 | -1.4417 |
| 66 | 9.10 | -1.2986 | 9.02 | -1.3757 |
| 67 | 8.13 | 0.1255 | 7.74 | -0.2603 |
| 68 | 20.55 | -1.8496 | 20.17 | -2.2265 |
| 69 | 9.70 | 2.2025 | 9.07 | 1.5707 |
| 70 | 18.06 | -0.2370 | 17.59 | -0.7100 |
| 71 | 10.91 | 0.5061 | 10.34 | -0.0604 |
| 72 | 17.09 | -0.3120 | 16.37 | -1.0328 |
| 73 | 13.43 | -1.0698 | 12.98 | -1.5199 |
| 74 | 15.55 | -2.2523 | 15.09 | -2.7067 |
| 75 | 39.38 | 0.9817 | 39.33 | 0.9346 |
| 76 | 39.38 | 0.9817 | 39.33 | 0.9346 |
| MD | -2.10 | -2.36 | ||
| MAD | 2.30 | 2.51 | ||
| RMSD | 2.70 | 2.91 | ||