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 | 313.03 | -1.8732 | 313.03 | -1.8732 |
| 2 | 126.29 | 2.9901 | 126.29 | 2.9901 |
| 3 | 207.71 | -7.1891 | 207.71 | -7.1891 |
| 4 | 196.29 | 5.8913 | 196.29 | 5.8913 |
| 5 | 261.82 | 2.2210 | 261.82 | 2.2210 |
| 6 | 334.80 | -0.5002 | 334.80 | -0.5002 |
| 7 | 318.21 | 4.4055 | 318.21 | 4.4055 |
| 8 | 403.00 | 1.3024 | 403.00 | 1.3024 |
| 9 | 120.82 | 2.3236 | 120.82 | 2.3236 |
| 10 | 174.84 | -1.4649 | 174.84 | -1.4649 |
| 11 | 135.93 | -2.0742 | 135.93 | -2.0742 |
| 12 | 184.93 | -3.0741 | 184.93 | -3.0741 |
| 13 | 238.49 | -3.4067 | 238.49 | -3.4067 |
| 14 | 238.62 | -0.3755 | 238.62 | -0.3755 |
| 15 | 298.02 | -1.0792 | 298.02 | -1.0792 |
| 16 | 293.77 | -2.5642 | 293.68 | -2.6582 |
| 17 | 234.02 | -1.6697 | 233.92 | -1.7657 |
| 18 | 302.49 | 1.5718 | 302.49 | 1.5718 |
| 19 | 290.77 | -1.8751 | 290.76 | -1.8881 |
| 20 | 370.12 | -1.1919 | 370.12 | -1.1929 |
| 21 | 252.76 | -2.6315 | 252.91 | -2.4745 |
| 22 | 232.63 | -1.4755 | 232.63 | -1.4755 |
| 23 | 226.38 | 0.0120 | 226.38 | 0.0100 |
| 24 | 224.70 | -3.1227 | 224.84 | -2.9777 |
| 25 | 238.56 | -0.7435 | 238.56 | -0.7435 |
| 26 | 292.58 | -1.8750 | 292.58 | -1.8750 |
| 27 | 260.70 | -3.8845 | 260.66 | -3.9285 |
| 28 | 239.22 | -4.4864 | 239.19 | -4.5224 |
| 29 | 323.16 | 0.1769 | 323.16 | 0.1769 |
| 30 | 358.08 | -1.2829 | 358.08 | -1.2829 |
| 31 | 280.79 | 3.0583 | 280.79 | 3.0583 |
| 32 | 246.17 | 3.3184 | 246.17 | 3.3184 |
| 33 | 215.91 | 0.1747 | 215.91 | 0.1757 |
| 34 | 261.22 | -3.8581 | 261.23 | -3.8571 |
| 35 | 288.70 | -2.9968 | 288.70 | -2.9968 |
| 36 | 262.18 | 1.0261 | 262.18 | 1.0261 |
| MD | -0.73 | -0.73 | ||
| MAD | 2.31 | 2.31 | ||
| RMSD | 2.80 | 2.79 | ||
| max | 5.89 | 5.89 | ||
| min | -7.19 | -7.19 | ||