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.
| SSB | SSB-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 12.12 | -6.0154 | 11.95 | -6.1946 |
| 2 | 54.64 | -28.5843 | 54.40 | -28.8239 |
| 3 | 31.58 | -10.6013 | 31.54 | -10.6422 |
| 4 | 31.58 | -10.6013 | 31.54 | -10.6422 |
| 5 | 10.60 | -7.3991 | 10.55 | -7.4462 |
| 6 | 10.60 | -7.3991 | 10.55 | -7.4462 |
| 7 | 20.96 | -9.4168 | 20.67 | -9.7108 |
| 8 | 46.26 | -10.7596 | 45.78 | -11.2441 |
| 9 | -7.91 | -10.1751 | -8.03 | -10.2954 |
| 10 | 88.49 | -17.6935 | 88.36 | -17.8150 |
| 11 | -3.11 | -10.5425 | -3.82 | -11.2531 |
| 12 | 44.49 | -15.6781 | 43.97 | -16.2000 |
| 13 | -7.05 | -6.7147 | -7.50 | -7.1555 |
| 14 | -7.05 | -6.7147 | -7.50 | -7.1555 |
| 15 | 8.66 | -4.7186 | 8.80 | -4.5801 |
| 16 | 8.66 | -4.7186 | 8.80 | -4.5801 |
| 17 | 1.04 | -2.0561 | 0.32 | -2.7833 |
| 18 | 1.04 | -2.0561 | 0.32 | -2.7833 |
| 19 | 11.91 | -1.6958 | 11.95 | -1.6570 |
| 20 | 11.91 | -1.6958 | 11.95 | -1.6570 |
| 21 | -17.04 | -4.5036 | -17.62 | -5.0818 |
| 22 | 14.58 | -5.5342 | 13.96 | -6.1543 |
| 23 | 1.95 | -0.9358 | 1.99 | -0.8950 |
| 24 | 23.75 | -5.8698 | 23.83 | -5.7924 |
| 25 | -10.51 | -7.7313 | -11.10 | -8.3187 |
| 26 | 12.22 | -5.1142 | 11.72 | -5.6131 |
| 27 | 4.20 | -6.7597 | 4.24 | -6.7245 |
| 28 | 45.70 | -1.4963 | 45.59 | -1.6148 |
| 29 | 5.74 | -8.9490 | 5.69 | -8.9963 |
| 30 | 11.54 | 0.8210 | 11.50 | 0.7847 |
| 31 | -1.22 | -4.3907 | -1.41 | -4.5803 |
| 32 | 27.29 | 4.6114 | 27.15 | 4.4718 |
| 33 | 0.39 | -1.3331 | 0.05 | -1.6744 |
| 34 | 44.11 | 2.3630 | 43.91 | 2.1642 |
| 35 | 3.30 | -3.5514 | 2.18 | -4.6666 |
| 36 | 34.47 | 1.4953 | 34.25 | 1.2847 |
| 37 | 45.17 | -2.9944 | 45.20 | -2.9585 |
| 38 | 29.79 | -3.3154 | 29.82 | -3.2877 |
| 39 | 1.56 | -4.1422 | 1.48 | -4.2153 |
| 40 | 0.01 | -8.6853 | -0.06 | -8.7590 |
| 41 | -1.86 | -6.9554 | -1.99 | -7.0886 |
| 42 | 15.01 | -6.1912 | 14.88 | -6.3224 |
| 43 | 6.03 | -6.0655 | 5.76 | -6.3441 |
| 44 | 10.62 | -4.6773 | 10.35 | -4.9452 |
| 45 | -1.01 | -7.7054 | -1.53 | -8.2283 |
| 46 | 11.27 | -8.3293 | 10.74 | -8.8609 |
| 47 | 4.96 | -4.6355 | 4.94 | -4.6569 |
| 48 | 4.96 | -4.6355 | 4.94 | -4.6569 |
| 49 | -6.71 | -9.9145 | -7.15 | -10.3541 |
| 50 | 3.02 | -9.6766 | 2.58 | -10.1212 |
| 51 | -3.33 | -5.0284 | -3.89 | -5.5902 |
| 52 | -0.28 | -8.1834 | -0.84 | -8.7351 |
| 53 | -4.43 | -7.8260 | -5.13 | -8.5300 |
| 54 | 12.92 | -6.9786 | 12.06 | -7.8399 |
| 55 | -8.11 | -9.9136 | -8.24 | -10.0444 |
| 56 | 24.27 | -9.1305 | 24.14 | -9.2611 |
| 57 | 5.49 | -8.2129 | 5.11 | -8.5907 |
| 58 | 0.90 | -7.2048 | 0.51 | -7.5932 |
| 59 | -1.02 | -4.1191 | -1.22 | -4.3197 |
| 60 | 20.90 | -2.3021 | 20.65 | -2.5471 |
| 61 | 4.02 | -6.6831 | 3.93 | -6.7717 |
| 62 | 4.02 | -9.0794 | 3.93 | -9.1681 |
| 63 | -0.12 | -3.6155 | -0.31 | -3.8094 |
| 64 | 11.19 | -6.1113 | 10.98 | -6.3187 |
| 65 | -3.71 | -13.5063 | -3.77 | -13.5693 |
| 66 | -5.25 | -15.6531 | -5.32 | -15.7166 |
| 67 | 2.25 | -5.7492 | 1.76 | -6.2434 |
| 68 | 14.62 | -7.7802 | 14.13 | -8.2668 |
| 69 | 4.23 | -3.2679 | 3.41 | -4.0942 |
| 70 | 11.53 | -6.7702 | 10.86 | -7.4403 |
| 71 | 4.51 | -5.8864 | 3.69 | -6.7068 |
| 72 | 12.12 | -5.2770 | 11.15 | -6.2497 |
| 73 | 7.48 | -7.0234 | 6.87 | -7.6346 |
| 74 | 10.01 | -7.7853 | 9.40 | -8.4001 |
| 75 | 32.66 | -5.7448 | 32.51 | -5.8891 |
| 76 | 32.66 | -5.7448 | 32.51 | -5.8891 |
| MD | -6.51 | -6.81 | ||
| MAD | 6.75 | 7.04 | ||
| RMSD | 7.96 | 8.22 | ||