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.
| B97 | B97-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 315.49 | 0.5881 | 315.49 | 0.5881 |
| 2 | 123.15 | -0.1473 | 123.15 | -0.1473 |
| 3 | 212.19 | -2.7139 | 212.19 | -2.7139 |
| 4 | 196.81 | 6.4139 | 196.81 | 6.4139 |
| 5 | 263.84 | 4.2366 | 263.84 | 4.2366 |
| 6 | 340.14 | 4.8400 | 340.14 | 4.8400 |
| 7 | 317.01 | 3.2144 | 317.01 | 3.2144 |
| 8 | 402.81 | 1.1055 | 402.81 | 1.1055 |
| 9 | 111.87 | -6.6254 | 111.87 | -6.6254 |
| 10 | 184.79 | 8.4900 | 184.79 | 8.4900 |
| 11 | 138.03 | 0.0252 | 138.03 | 0.0252 |
| 12 | 186.93 | -1.0695 | 186.93 | -1.0695 |
| 13 | 240.88 | -1.0175 | 240.88 | -1.0175 |
| 14 | 237.87 | -1.1282 | 237.87 | -1.1282 |
| 15 | 296.91 | -2.1917 | 296.91 | -2.1917 |
| 16 | 288.00 | -8.3406 | 287.85 | -8.4896 |
| 17 | 234.18 | -1.5100 | 234.08 | -1.6082 |
| 18 | 301.54 | 0.6192 | 301.54 | 0.6192 |
| 19 | 290.66 | -1.9930 | 290.64 | -2.0106 |
| 20 | 371.41 | 0.0972 | 371.41 | 0.0959 |
| 21 | 248.66 | -6.7263 | 248.97 | -6.4210 |
| 22 | 234.73 | 0.6202 | 234.73 | 0.6201 |
| 23 | 227.76 | 1.3928 | 227.76 | 1.3888 |
| 24 | 223.53 | -4.2947 | 223.38 | -4.4396 |
| 25 | 237.04 | -2.2598 | 237.04 | -2.2604 |
| 26 | 291.20 | -3.2636 | 291.19 | -3.2651 |
| 27 | 256.83 | -7.7518 | 256.76 | -7.8208 |
| 28 | 235.84 | -7.8693 | 235.76 | -7.9471 |
| 29 | 320.75 | -2.2322 | 320.75 | -2.2320 |
| 30 | 354.10 | -5.2694 | 354.10 | -5.2695 |
| 31 | 284.15 | 6.4212 | 284.15 | 6.4223 |
| 32 | 243.42 | 0.5663 | 243.42 | 0.5664 |
| 33 | 216.93 | 1.1901 | 216.93 | 1.1955 |
| 34 | 256.24 | -8.8467 | 256.25 | -8.8300 |
| 35 | 284.20 | -7.4988 | 284.21 | -7.4918 |
| 36 | 258.99 | -2.1620 | 258.99 | -2.1604 |
| MD | -1.25 | -1.26 | ||
| MAD | 3.46 | 3.47 | ||
| RMSD | 4.47 | 4.48 | ||