All results were obtained with the aug-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. J. Chem. Theory Comput. 2011, 7, 291-309.
| B2PLYP | B2PLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 4.91 | -0.1026 | 5.30 | 0.2852 |
| 2 | 15.33 | -0.4740 | 16.57 | 0.7655 |
| 3 | 27.25 | -0.1472 | 29.08 | 1.6761 |
| 4 | 35.96 | 0.0646 | 38.26 | 2.3556 |
| 5 | 44.09 | -1.9062 | 48.65 | 2.6519 |
| 6 | 44.23 | -1.5712 | 48.39 | 2.5850 |
| 7 | 44.73 | -0.5704 | 48.14 | 2.8417 |
| 8 | 44.51 | 0.2089 | 47.20 | 2.8968 |
| 9 | 70.29 | -2.3127 | 76.81 | 4.2099 |
| 10 | 70.24 | -2.3624 | 76.77 | 4.1664 |
| 11 | 194.41 | -5.6859 | 210.83 | 10.7337 |
| 12 | 197.19 | -15.4140 | 218.74 | 6.1429 |
| 13 | 198.44 | -16.5647 | 219.26 | 4.2640 |
| 14 | 200.91 | -16.9851 | 221.16 | 3.2603 |
| 15 | 34.75 | 1.2469 | 35.14 | 1.6405 |
| 16 | 58.22 | 1.3203 | 59.06 | 2.1624 |
| 17 | 77.71 | 1.2064 | 79.07 | 2.5671 |
| 18 | 117.18 | -0.6184 | 121.92 | 4.1196 |
| 19 | 115.42 | 0.5247 | 118.82 | 3.9193 |
| 20 | 27.03 | 0.4308 | 27.31 | 0.7126 |
| 21 | 48.82 | 0.4220 | 49.50 | 1.0952 |
| 22 | 67.33 | -0.2705 | 68.70 | 1.1029 |
| 23 | 82.57 | -2.2320 | 85.56 | 0.7628 |
| 24 | 83.28 | -1.5221 | 86.60 | 1.7958 |
| 25 | 97.70 | -3.0007 | 102.64 | 1.9403 |
| 26 | 112.23 | -3.4711 | 118.15 | 2.4476 |
| 27 | 25.77 | -2.7259 | 27.26 | -1.2437 |
| MD | -2.69 | 2.66 | ||
| MAD | 3.09 | 2.75 | ||
| RMSD | 5.75 | 3.44 | ||