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.
| B3PW91 | B3PW91-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -2.87 | -1.9146 | -0.62 | 0.3399 |
| 2 | -1.66 | 0.3671 | -2.24 | -0.2138 |
| 3 | 2.36 | 4.9119 | 3.63 | 6.1788 |
| 4 | -4.19 | -0.3122 | -3.59 | 0.2923 |
| 5 | -14.12 | -7.1074 | -14.23 | -7.2234 |
| 6 | -10.70 | -0.7440 | -10.62 | -0.6621 |
| 7 | -24.16 | -4.0347 | -25.93 | -5.8040 |
| 8 | -31.88 | -6.5127 | -32.63 | -7.2607 |
| 9 | -27.80 | -1.3817 | -27.79 | -1.3715 |
| 10 | -28.68 | -1.8262 | -29.31 | -2.4567 |
| 11 | -15.36 | 10.9724 | -14.21 | 12.1225 |
| 12 | -30.00 | -0.7744 | -30.51 | -1.2820 |
| 13 | -36.35 | -3.6159 | -38.32 | -5.5918 |
| 14 | -41.07 | -7.1568 | -41.77 | -7.8623 |
| 15 | -46.17 | -7.3034 | -46.23 | -7.3554 |
| 16 | -44.79 | 2.2860 | -45.86 | 1.2203 |
| 17 | -52.38 | -3.9641 | -52.77 | -4.3479 |
| 18 | -63.53 | -3.0563 | -63.38 | -2.9064 |
| 19 | -70.68 | -5.9024 | -70.79 | -6.0121 |
| 20 | -64.80 | 3.9196 | -64.67 | 4.0488 |
| 21 | -70.92 | 9.8201 | -70.77 | 9.9692 |
| 22 | -114.78 | -5.7152 | -116.02 | -6.9597 |
| 23 | -132.56 | 1.7252 | -132.56 | 1.7281 |
| 24 | -163.85 | -12.2820 | -166.87 | -15.3029 |
| 25 | -209.97 | 2.7306 | -209.94 | 2.7637 |
| MD | -1.47 | -1.76 | ||
| MAD | 4.41 | 4.85 | ||
| RMSD | 5.49 | 6.18 | ||