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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
| B3LYP | B3LYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 313.15 | -1.7495 | 313.15 | -1.7495 |
| 2 | 127.97 | 4.6716 | 127.97 | 4.6716 |
| 3 | 208.19 | -6.7089 | 208.19 | -6.7089 |
| 4 | 199.61 | 9.2106 | 199.61 | 9.2106 |
| 5 | 264.16 | 4.5631 | 264.16 | 4.5631 |
| 6 | 336.04 | 0.7405 | 336.04 | 0.7405 |
| 7 | 323.39 | 9.5940 | 323.39 | 9.5940 |
| 8 | 406.13 | 4.4278 | 406.13 | 4.4278 |
| 9 | 123.32 | 4.8204 | 123.32 | 4.8204 |
| 10 | 176.24 | -0.0587 | 176.24 | -0.0587 |
| 11 | 137.06 | -0.9441 | 137.06 | -0.9441 |
| 12 | 185.18 | -2.8183 | 185.18 | -2.8183 |
| 13 | 237.54 | -4.3649 | 237.54 | -4.3649 |
| 14 | 241.09 | 2.0885 | 241.09 | 2.0885 |
| 15 | 298.98 | -0.1177 | 298.98 | -0.1177 |
| 16 | 290.63 | -5.7098 | 290.45 | -5.8888 |
| 17 | 233.44 | -2.2517 | 233.26 | -2.4347 |
| 18 | 304.42 | 3.4990 | 304.42 | 3.4990 |
| 19 | 289.64 | -3.0108 | 289.61 | -3.0358 |
| 20 | 369.38 | -1.9307 | 369.38 | -1.9307 |
| 21 | 251.16 | -4.2241 | 251.46 | -3.9231 |
| 22 | 232.41 | -1.6951 | 232.41 | -1.6961 |
| 23 | 226.77 | 0.4060 | 226.77 | 0.4040 |
| 24 | 224.56 | -3.2601 | 224.84 | -2.9831 |
| 25 | 239.16 | -0.1434 | 239.16 | -0.1434 |
| 26 | 291.60 | -2.8630 | 291.60 | -2.8630 |
| 27 | 257.67 | -6.9120 | 257.59 | -6.9960 |
| 28 | 236.53 | -7.1777 | 236.46 | -7.2477 |
| 29 | 324.33 | 1.3456 | 324.33 | 1.3456 |
| 30 | 362.39 | 3.0274 | 362.39 | 3.0274 |
| 31 | 286.27 | 8.5411 | 286.27 | 8.5411 |
| 32 | 245.58 | 2.7221 | 245.58 | 2.7221 |
| 33 | 217.68 | 1.9393 | 217.68 | 1.9403 |
| 34 | 259.51 | -5.5690 | 259.52 | -5.5670 |
| 35 | 287.69 | -4.0120 | 287.69 | -4.0110 |
| 36 | 260.62 | -0.5336 | 260.62 | -0.5336 |
| MD | -0.12 | -0.12 | ||
| MAD | 3.55 | 3.54 | ||
| RMSD | 4.37 | 4.37 | ||
| max | 9.59 | 9.59 | ||
| min | -7.18 | -7.25 | ||