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.
| PW6B95 | PW6B95-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 5.01 | -4.8038 | 7.19 | -2.6197 |
| 2 | 5.66 | -3.9977 | 7.38 | -2.2844 |
| 3 | 5.94 | -5.4260 | 8.26 | -3.1082 |
| 4 | 4.94 | -4.1001 | 6.76 | -2.2812 |
| 5 | 5.56 | -3.1470 | 6.88 | -1.8343 |
| 6 | 6.93 | -3.9845 | 8.60 | -2.3086 |
| 7 | 7.26 | -5.7885 | 9.88 | -3.1731 |
| 8 | 7.03 | -4.8613 | 9.13 | -2.7611 |
| 9 | 7.17 | -6.3595 | 9.94 | -3.5950 |
| 10 | 5.56 | -5.8661 | 8.30 | -3.1290 |
| 11 | 5.72 | -7.2464 | 8.96 | -4.0083 |
| 12 | 6.28 | -6.4921 | 9.46 | -3.3138 |
| 13 | 6.22 | -5.0087 | 8.44 | -2.7881 |
| 14 | 5.01 | -5.1499 | 7.38 | -2.7823 |
| 15 | 5.55 | -9.5016 | 10.15 | -4.9004 |
| 16 | 1.10 | -1.2844 | 1.26 | -1.1181 |
| 17 | 7.73 | -2.9396 | 8.68 | -1.9856 |
| 18 | 3.70 | -2.6474 | 4.44 | -1.9088 |
| 19 | 10.25 | -4.6303 | 11.88 | -2.9954 |
| 20 | 5.72 | -4.9328 | 7.52 | -3.1282 |
| 21 | 6.05 | -4.0634 | 7.38 | -2.7316 |
| 22 | 4.77 | -4.3590 | 6.49 | -2.6388 |
| 23 | 6.22 | -4.2613 | 7.73 | -2.7529 |
| 24 | 5.71 | -4.1116 | 7.05 | -2.7743 |
| 25 | 11.35 | -7.9541 | 14.43 | -4.8683 |
| 26 | 1.01 | -8.6591 | 4.41 | -5.2642 |
| 27 | 7.49 | -7.7001 | 10.26 | -4.9348 |
| 28 | 17.84 | -8.2126 | 20.75 | -5.3025 |
| 29 | 15.23 | -8.2167 | 18.45 | -5.0041 |
| 30 | 17.52 | -10.4365 | 21.72 | -6.2422 |
| 31 | 16.17 | -9.2351 | 19.92 | -5.4908 |
| 32 | 19.90 | -7.6575 | 22.13 | -5.4303 |
| 33 | 26.63 | -12.9303 | 30.97 | -8.5871 |
| 34 | 20.00 | -12.4162 | 24.51 | -7.9062 |
| 35 | 34.26 | -17.1825 | 40.81 | -10.6251 |
| 36 | 33.78 | -13.2754 | 37.61 | -9.4510 |
| MD | -6.63 | -4.06 | ||
| MAD | 6.63 | 4.06 | ||
| RMSD | 7.44 | 4.61 | ||