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.
| B2PLYP | B2PLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 4.91 | -0.1026 | 5.33 | 0.3154 |
| 2 | 15.33 | -0.4740 | 16.90 | 1.0990 |
| 3 | 27.25 | -0.1472 | 29.56 | 2.1618 |
| 4 | 35.96 | 0.0646 | 38.70 | 2.7996 |
| 5 | 44.09 | -1.9062 | 49.24 | 3.2428 |
| 6 | 44.23 | -1.5712 | 49.10 | 3.2958 |
| 7 | 44.73 | -0.5704 | 48.74 | 3.4436 |
| 8 | 44.51 | 0.2089 | 47.65 | 3.3549 |
| 9 | 70.29 | -2.3127 | 77.77 | 5.1713 |
| 10 | 70.24 | -2.3624 | 77.72 | 5.1166 |
| 11 | 194.41 | -5.6859 | 212.29 | 12.1911 |
| 12 | 197.19 | -15.4140 | 221.00 | 8.4020 |
| 13 | 198.44 | -16.5647 | 221.06 | 6.0603 |
| 14 | 200.91 | -16.9851 | 222.94 | 5.0369 |
| 15 | 34.75 | 1.2469 | 35.37 | 1.8699 |
| 16 | 58.22 | 1.3203 | 59.50 | 2.6013 |
| 17 | 77.71 | 1.2064 | 79.54 | 3.0354 |
| 18 | 117.18 | -0.6184 | 122.55 | 4.7456 |
| 19 | 115.42 | 0.5247 | 119.20 | 4.3037 |
| 20 | 27.03 | 0.4308 | 27.36 | 0.7578 |
| 21 | 48.82 | 0.4220 | 49.68 | 1.2760 |
| 22 | 67.33 | -0.2705 | 68.92 | 1.3195 |
| 23 | 82.57 | -2.2320 | 86.09 | 1.2910 |
| 24 | 83.28 | -1.5221 | 87.21 | 2.4129 |
| 25 | 97.70 | -3.0007 | 103.59 | 2.8893 |
| 26 | 112.23 | -3.4711 | 119.24 | 3.5429 |
| 27 | 25.77 | -2.7259 | 26.88 | -1.6189 |
| MD | -2.69 | 3.34 | ||
| MAD | 3.09 | 3.46 | ||
| RMSD | 5.75 | 4.25 | ||
| max | 1.32 | 12.19 | ||
| min | -16.99 | -1.62 | ||