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 | 612.85 | 5.8250 | 613.43 | 6.4115 |
| 2 | 408.26 | -2.7123 | 408.56 | -2.4082 |
| 3 | 465.06 | -5.9094 | 465.27 | -5.6970 |
| 4 | 714.60 | 1.5245 | 715.13 | 2.0506 |
| 5 | 347.00 | 3.2497 | 347.06 | 3.3092 |
| 6 | 509.29 | 7.2459 | 509.48 | 7.4429 |
| 7 | 485.80 | 3.5169 | 486.04 | 3.7592 |
| 8 | 478.55 | 3.9189 | 478.79 | 4.1569 |
| 9 | 584.30 | 1.9964 | 584.68 | 2.3772 |
| 10 | 255.04 | -3.7389 | 255.08 | -3.7023 |
| 11 | 229.76 | 4.8953 | 229.77 | 4.9087 |
| 12 | 299.60 | 3.0723 | 299.66 | 3.1298 |
| 13 | 440.94 | 2.6646 | 441.19 | 2.9140 |
| 14 | 122.95 | -11.7742 | 123.04 | -11.6765 |
| 15 | 152.46 | 0.0912 | 152.66 | 0.2882 |
| 16 | 418.36 | -12.6143 | 418.59 | -12.3798 |
| 17 | 533.97 | -1.9199 | 534.85 | -1.0376 |
| 18 | 289.60 | -0.9798 | 289.63 | -0.9493 |
| 19 | 255.58 | -5.0411 | 255.67 | -4.9533 |
| 20 | 340.03 | -6.9092 | 340.29 | -6.6478 |
| 21 | 336.79 | 1.0421 | 336.88 | 1.1312 |
| 22 | 281.39 | 0.6129 | 281.54 | 0.7564 |
| 23 | 204.85 | -3.9316 | 204.98 | -3.8027 |
| 24 | 164.62 | -3.7367 | 164.83 | -3.5308 |
| 25 | 229.90 | -4.4464 | 230.39 | -3.9570 |
| 26 | 224.42 | -0.8542 | 224.71 | -0.5584 |
| 27 | 174.28 | -3.0825 | 174.39 | -2.9705 |
| 28 | 304.33 | -8.3216 | 305.23 | -7.4235 |
| 29 | 287.76 | 2.3096 | 287.94 | 2.4893 |
| 30 | 126.17 | -1.9482 | 126.27 | -1.8514 |
| 31 | 118.78 | -7.6094 | 118.98 | -7.4056 |
| 32 | 98.29 | -3.1654 | 98.41 | -3.0533 |
| 33 | 108.27 | -1.2221 | 108.27 | -1.2221 |
| 34 | 106.63 | -0.5769 | 106.63 | -0.5767 |
| 35 | 138.54 | -3.1032 | 138.54 | -3.1031 |
| 36 | 229.78 | -3.1899 | 229.78 | -3.1875 |
| 37 | 84.54 | 0.3227 | 84.54 | 0.3229 |
| 38 | 192.97 | 2.2300 | 192.99 | 2.2486 |
| 39 | 310.00 | 2.1291 | 310.03 | 2.1643 |
| 40 | 421.67 | 1.2462 | 421.71 | 1.2939 |
| 41 | 265.07 | -1.0940 | 265.12 | -1.0441 |
| 42 | 406.90 | 1.3803 | 406.99 | 1.4728 |
| 43 | 299.15 | 1.1291 | 299.16 | 1.1407 |
| 44 | 138.54 | -8.4839 | 138.54 | -8.4838 |
| 45 | 231.77 | 3.2895 | 231.77 | 3.2896 |
| 46 | 257.87 | -1.8560 | 257.87 | -1.8558 |
| 47 | 181.68 | 0.3348 | 181.68 | 0.3350 |
| 48 | 154.76 | 2.0096 | 154.76 | 2.0099 |
| 49 | 118.60 | -2.2222 | 118.60 | -2.2219 |
| 50 | 52.51 | -0.5660 | 52.52 | -0.5648 |
| 51 | 37.24 | -1.8020 | 37.24 | -1.8003 |
| 52 | 242.41 | 0.1414 | 242.49 | 0.2158 |
| 53 | 87.63 | -0.1045 | 87.63 | -0.1039 |
| 54 | 182.52 | -1.3876 | 182.54 | -1.3714 |
| 55 | 105.96 | -1.5352 | 105.97 | -1.5344 |
| 56 | 124.45 | -2.0187 | 124.45 | -2.0180 |
| 57 | 63.73 | -1.7198 | 63.73 | -1.7178 |
| 58 | 60.82 | -1.9790 | 60.82 | -1.9766 |
| 59 | 115.09 | -2.4965 | 115.10 | -2.4945 |
| 60 | 102.29 | -1.9606 | 102.29 | -1.9573 |
| 61 | 56.81 | -2.9408 | 56.82 | -2.9321 |
| 62 | 3.96 | 1.2931 | 4.10 | 1.4303 |
| 63 | 62.74 | -4.7246 | 62.74 | -4.7238 |
| 64 | 82.98 | -2.0059 | 82.98 | -2.0054 |
| 65 | 283.83 | 2.5395 | 283.90 | 2.6136 |
| 66 | 104.09 | -1.1497 | 104.09 | -1.1493 |
| 67 | 179.69 | -2.8324 | 179.69 | -2.8320 |
| 68 | 86.13 | 3.0311 | 86.13 | 3.0312 |
| 69 | 185.38 | 2.7862 | 185.38 | 2.7898 |
| 70 | 316.00 | 2.5807 | 316.05 | 2.6252 |
| 71 | 156.13 | -2.5198 | 156.17 | -2.4772 |
| 72 | 72.28 | -1.2922 | 72.28 | -1.2903 |
| 73 | 212.63 | -0.5408 | 212.74 | -0.4349 |
| 74 | 159.25 | -4.5324 | 159.25 | -4.5304 |
| 75 | 119.09 | -3.5329 | 119.10 | -3.5210 |
| 76 | 73.47 | -0.4525 | 73.47 | -0.4519 |
| 77 | 324.18 | -0.7711 | 324.48 | -0.4664 |
| 78 | 188.73 | -4.3245 | 188.73 | -4.3234 |
| 79 | 140.07 | -2.6406 | 140.07 | -2.6389 |
| 80 | 169.62 | -2.5961 | 169.63 | -2.5949 |
| 81 | 109.46 | 3.6439 | 109.46 | 3.6445 |
| 82 | 132.49 | -0.2324 | 132.49 | -0.2317 |
| 83 | 305.88 | -3.2165 | 305.98 | -3.1212 |
| 84 | 360.02 | 0.0854 | 360.08 | 0.1468 |
| 85 | 448.11 | 2.0319 | 448.26 | 2.1757 |
| 86 | 565.57 | 1.4723 | 565.82 | 1.7168 |
| 87 | 441.90 | 2.4558 | 442.03 | 2.5913 |
| 88 | 280.65 | 1.2278 | 280.71 | 1.2872 |
| 89 | 374.52 | -0.1407 | 374.64 | -0.0166 |
| 90 | 390.67 | 0.5255 | 390.72 | 0.5830 |
| 91 | 206.13 | 0.2384 | 206.16 | 0.2659 |
| 92 | 232.36 | 4.4783 | 232.40 | 4.5172 |
| 93 | 278.67 | 7.8153 | 278.74 | 7.8899 |
| 94 | 147.42 | -0.0056 | 147.46 | 0.0288 |
| 95 | 173.98 | -1.5549 | 174.00 | -1.5277 |
| 96 | 265.40 | -3.6886 | 265.51 | -3.5805 |
| 97 | 92.01 | -1.7694 | 92.07 | -1.7082 |
| 98 | 163.18 | -3.0463 | 163.23 | -2.9995 |
| 99 | 163.65 | -1.4769 | 163.76 | -1.3695 |
| MD | -0.86 | -0.76 | ||
| MAD | 2.73 | 2.72 | ||
| RMSD | 3.58 | 3.55 | ||