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.
| revSSB | revSSB-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 11.70 | -6.4351 | 11.55 | -6.5923 |
| 2 | 51.68 | -31.5358 | 51.48 | -31.7444 |
| 3 | 30.85 | -11.3312 | 30.81 | -11.3663 |
| 4 | 30.85 | -11.3312 | 30.81 | -11.3663 |
| 5 | 10.04 | -7.9640 | 9.99 | -8.0070 |
| 6 | 10.04 | -7.9640 | 9.99 | -8.0070 |
| 7 | 20.93 | -9.4467 | 20.67 | -9.7105 |
| 8 | 45.10 | -11.9167 | 44.68 | -12.3432 |
| 9 | -8.46 | -10.7321 | -8.57 | -10.8441 |
| 10 | 86.72 | -19.4551 | 86.61 | -19.5683 |
| 11 | -3.52 | -10.9514 | -4.16 | -11.5887 |
| 12 | 44.43 | -15.7392 | 43.95 | -16.2153 |
| 13 | -7.55 | -7.2088 | -7.93 | -7.5913 |
| 14 | -7.55 | -7.2088 | -7.93 | -7.5913 |
| 15 | 8.49 | -4.8880 | 8.61 | -4.7656 |
| 16 | 8.49 | -4.8880 | 8.61 | -4.7656 |
| 17 | 0.33 | -2.7720 | -0.31 | -3.4052 |
| 18 | 0.33 | -2.7720 | -0.31 | -3.4052 |
| 19 | 11.40 | -2.2082 | 11.44 | -2.1678 |
| 20 | 11.40 | -2.2082 | 11.44 | -2.1678 |
| 21 | -17.69 | -5.1524 | -18.20 | -5.6553 |
| 22 | 14.36 | -5.7510 | 13.82 | -6.2894 |
| 23 | 1.64 | -1.2488 | 1.68 | -1.2112 |
| 24 | 23.74 | -5.8832 | 23.81 | -5.8103 |
| 25 | -11.07 | -8.2915 | -11.58 | -8.8046 |
| 26 | 11.80 | -5.5271 | 11.37 | -5.9619 |
| 27 | 3.96 | -6.9988 | 4.00 | -6.9574 |
| 28 | 46.60 | -0.5964 | 46.51 | -0.6864 |
| 29 | 5.14 | -9.5482 | 5.10 | -9.5886 |
| 30 | 11.47 | 0.7468 | 11.44 | 0.7158 |
| 31 | -1.69 | -4.8570 | -1.85 | -5.0212 |
| 32 | 27.56 | 4.8801 | 27.44 | 4.7586 |
| 33 | 0.08 | -1.6447 | -0.23 | -1.9475 |
| 34 | 43.94 | 2.1893 | 43.76 | 2.0124 |
| 35 | 2.40 | -4.4502 | 1.40 | -5.4483 |
| 36 | 34.84 | 1.8718 | 34.65 | 1.6801 |
| 37 | 45.64 | -2.5237 | 45.67 | -2.4930 |
| 38 | 30.34 | -2.7705 | 30.36 | -2.7469 |
| 39 | 1.43 | -4.2696 | 1.37 | -4.3320 |
| 40 | -1.39 | -10.0942 | -1.46 | -10.1571 |
| 41 | -3.81 | -8.9084 | -3.92 | -9.0224 |
| 42 | 15.48 | -5.7202 | 15.37 | -5.8326 |
| 43 | 4.76 | -7.3359 | 4.52 | -7.5813 |
| 44 | 10.55 | -4.7477 | 10.32 | -4.9840 |
| 45 | -2.86 | -9.5566 | -3.33 | -10.0292 |
| 46 | 10.64 | -8.9567 | 10.16 | -9.4367 |
| 47 | 4.40 | -5.1976 | 4.38 | -5.2159 |
| 48 | 4.40 | -5.1976 | 4.38 | -5.2159 |
| 49 | -8.69 | -11.8881 | -9.07 | -12.2732 |
| 50 | 1.55 | -11.1496 | 1.16 | -11.5390 |
| 51 | -4.34 | -6.0359 | -4.83 | -6.5325 |
| 52 | -1.37 | -9.2723 | -1.86 | -9.7603 |
| 53 | -6.28 | -9.6845 | -6.93 | -10.3289 |
| 54 | 12.44 | -7.4645 | 11.65 | -8.2457 |
| 55 | -9.87 | -11.6736 | -9.99 | -11.7855 |
| 56 | 25.62 | -7.7794 | 25.51 | -7.8912 |
| 57 | 3.71 | -9.9888 | 3.37 | -10.3286 |
| 58 | -0.02 | -8.1212 | -0.37 | -8.4701 |
| 59 | -1.33 | -4.4281 | -1.51 | -4.6090 |
| 60 | 19.55 | -3.6489 | 19.33 | -3.8678 |
| 61 | 3.98 | -6.7227 | 3.90 | -6.7983 |
| 62 | 1.92 | -11.1784 | 1.85 | -11.2542 |
| 63 | -0.47 | -3.9749 | -0.64 | -4.1439 |
| 64 | 9.72 | -7.5816 | 9.54 | -7.7622 |
| 65 | -5.68 | -15.4837 | -5.74 | -15.5374 |
| 66 | -6.45 | -16.8526 | -6.51 | -16.9067 |
| 67 | 1.26 | -6.7405 | 0.82 | -7.1823 |
| 68 | 13.33 | -9.0743 | 12.89 | -9.5096 |
| 69 | 3.32 | -4.1802 | 2.58 | -4.9243 |
| 70 | 10.17 | -8.1340 | 9.56 | -8.7423 |
| 71 | 2.96 | -7.4357 | 2.22 | -8.1845 |
| 72 | 11.45 | -5.9542 | 10.56 | -6.8355 |
| 73 | 5.98 | -8.5178 | 5.43 | -9.0685 |
| 74 | 9.24 | -8.5564 | 8.69 | -9.1102 |
| 75 | 31.76 | -6.6400 | 31.63 | -6.7716 |
| 76 | 31.76 | -6.6400 | 31.63 | -6.7716 |
| MD | -7.23 | -7.49 | ||
| MAD | 7.48 | 7.74 | ||
| RMSD | 8.80 | 9.04 | ||