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.
| B1B95 | B1B95-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -57.07 | 8.0053 | -56.92 | 8.1590 |
| 2 | -23.45 | 3.1916 | -22.97 | 3.6739 |
| 3 | -102.44 | 1.4667 | -102.44 | 1.4698 |
| 4 | -52.33 | 0.4121 | -52.81 | -0.0654 |
| 5 | -36.70 | -4.0452 | -36.58 | -3.9326 |
| 6 | -28.03 | -1.3039 | -28.01 | -1.2777 |
| 7 | -21.76 | -1.6486 | -21.91 | -1.8032 |
| 8 | -39.90 | -3.6564 | -39.51 | -3.2727 |
| 9 | -0.59 | -4.5621 | -0.62 | -4.5898 |
| 10 | -22.64 | -3.1276 | -22.76 | -3.2542 |
| 11 | -40.21 | -0.1779 | -40.46 | -0.4299 |
| 12 | -26.60 | -0.4814 | -28.16 | -2.0356 |
| 13 | -13.49 | 1.5575 | -13.51 | 1.5375 |
| 14 | -0.91 | 2.0871 | -0.91 | 2.0887 |
| 15 | -15.82 | 0.2778 | -15.83 | 0.2729 |
| 16 | -4.63 | -1.4286 | -4.65 | -1.4550 |
| 17 | -11.19 | 1.7064 | -11.17 | 1.7279 |
| 18 | -9.14 | 0.3569 | -9.13 | 0.3693 |
| 19 | -5.54 | 0.6585 | -5.57 | 0.6337 |
| 20 | -16.02 | 0.4764 | -15.69 | 0.8145 |
| 21 | -31.44 | 0.1592 | -31.44 | 0.1589 |
| 22 | 6.57 | 0.9703 | 6.60 | 0.9964 |
| 23 | -20.79 | -0.6925 | -20.68 | -0.5833 |
| 24 | -1.94 | 0.4583 | -1.94 | 0.4586 |
| 25 | -12.34 | 1.4606 | -12.31 | 1.4940 |
| 26 | 1.03 | 1.6288 | 1.03 | 1.6301 |
| 27 | -14.31 | 0.0934 | -14.33 | 0.0745 |
| 28 | -9.48 | 1.3233 | -9.81 | 0.9880 |
| 29 | -6.88 | 0.1195 | -6.55 | 0.4452 |
| 30 | -2.05 | 1.2495 | -2.04 | 1.2586 |
| MD | 0.22 | 0.19 | ||
| MAD | 1.63 | 1.70 | ||
| RMSD | 2.34 | 2.39 | ||