All results were obtained with the aug-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 | 4.90 | -0.1133 | 5.22 | 0.2068 |
| 2 | 15.46 | -0.3397 | 16.49 | 0.6903 |
| 3 | 27.03 | -0.3669 | 28.53 | 1.1312 |
| 4 | 35.53 | -0.3716 | 37.44 | 1.5370 |
| 5 | 44.41 | -1.5916 | 48.17 | 2.1659 |
| 6 | 44.34 | -1.4602 | 47.76 | 1.9577 |
| 7 | 44.39 | -0.9124 | 47.22 | 1.9176 |
| 8 | 43.94 | -0.3613 | 46.21 | 1.9126 |
| 9 | 70.06 | -2.5404 | 75.43 | 2.8319 |
| 10 | 70.02 | -2.5849 | 75.40 | 2.7951 |
| 11 | 192.02 | -8.0846 | 206.01 | 5.9104 |
| 12 | 197.20 | -15.3969 | 215.16 | 2.5622 |
| 13 | 197.50 | -17.5026 | 215.04 | 0.0403 |
| 14 | 199.82 | -18.0806 | 216.91 | -0.9873 |
| 15 | 34.08 | 0.5807 | 34.40 | 0.9015 |
| 16 | 57.43 | 0.5338 | 58.13 | 1.2260 |
| 17 | 76.94 | 0.4386 | 78.07 | 1.5684 |
| 18 | 116.31 | -1.4923 | 120.26 | 2.4627 |
| 19 | 114.13 | -0.7747 | 116.97 | 2.0666 |
| 20 | 26.52 | -0.0816 | 26.75 | 0.1544 |
| 21 | 48.42 | 0.0233 | 48.99 | 0.5896 |
| 22 | 66.99 | -0.6078 | 68.13 | 0.5256 |
| 23 | 82.83 | -1.9662 | 85.33 | 0.5306 |
| 24 | 83.63 | -1.1673 | 86.36 | 1.5633 |
| 25 | 98.89 | -1.8082 | 103.00 | 2.2976 |
| 26 | 113.15 | -2.5477 | 118.04 | 2.3436 |
| 27 | 28.47 | -0.0305 | 29.64 | 1.1447 |
| MD | -2.91 | 1.56 | ||
| MAD | 3.03 | 1.63 | ||
| RMSD | 6.01 | 2.01 | ||