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.
| BPBE | BPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -17.67 | -2.4736 | -17.13 | -1.9298 |
| 2 | -5.41 | -7.3090 | -4.69 | -6.5854 |
| 3 | 3.85 | -2.9474 | 4.35 | -2.4490 |
| 4 | -4.47 | -11.4719 | -3.09 | -10.0865 |
| 5 | -2.21 | -2.3076 | -1.28 | -1.3846 |
| 6 | -0.78 | -2.1819 | 0.08 | -1.3227 |
| 7 | -6.05 | -2.8477 | -5.33 | -2.1327 |
| 8 | -3.36 | -2.0622 | -2.74 | -1.4448 |
| 9 | -3.80 | -1.9984 | -3.22 | -1.4227 |
| 10 | -20.14 | -2.6374 | -19.73 | -2.2282 |
| 11 | -12.24 | -2.2366 | -11.80 | -1.8009 |
| 12 | -11.74 | -3.1424 | -11.48 | -2.8781 |
| 13 | -8.48 | -2.1771 | -7.97 | -1.6685 |
| 14 | -8.80 | -2.5024 | -8.29 | -1.9871 |
| 15 | -8.92 | -2.3197 | -8.35 | -1.7524 |
| 16 | -8.61 | -2.2145 | -8.06 | -1.6632 |
| 17 | -5.00 | -2.0045 | -4.31 | -1.3111 |
| 18 | -5.82 | -1.9150 | -5.63 | -1.7307 |
| 19 | -15.03 | -3.0269 | -14.64 | -2.6388 |
| 20 | 3.29 | -1.4113 | 3.75 | -0.9491 |
| 21 | -16.05 | -3.4516 | -15.46 | -2.8635 |
| 22 | -14.48 | -3.3781 | -14.09 | -2.9933 |
| 23 | -13.21 | -4.6138 | -12.68 | -4.0753 |
| 24 | -16.56 | -3.7625 | -15.67 | -2.8685 |
| 25 | -6.14 | -2.8424 | -5.48 | -2.1813 |
| 26 | -6.25 | -2.3516 | -5.69 | -1.7907 |
| 27 | -5.25 | -2.5487 | -4.82 | -2.1185 |
| 28 | -8.70 | -2.7999 | -8.11 | -2.2106 |
| 29 | -9.65 | -3.4453 | -8.86 | -2.6551 |
| 30 | -6.28 | -2.0787 | -6.04 | -1.8446 |
| 31 | -0.35 | -1.0455 | -0.13 | -0.8280 |
| 32 | -13.94 | -3.1387 | -13.58 | -2.7786 |
| 33 | -11.96 | -3.5614 | -11.51 | -3.1065 |
| 34 | 1.02 | -1.6822 | 1.38 | -1.3189 |
| 35 | -12.23 | -2.8255 | -11.95 | -2.5502 |
| 36 | -2.85 | -2.8481 | -2.07 | -2.0734 |
| 37 | -6.24 | -3.3414 | -5.55 | -2.6478 |
| 38 | -29.63 | -7.1311 | -28.97 | -6.4722 |
| 39 | -30.55 | -6.4536 | -29.65 | -5.5541 |
| 40 | -32.28 | -6.8804 | -31.34 | -5.9374 |
| 41 | -17.11 | -4.0097 | -16.85 | -3.7477 |
| 42 | -11.86 | -5.4621 | -10.06 | -3.6585 |
| 43 | -4.32 | -2.0186 | -3.33 | -1.0328 |
| MD | -3.32 | -2.71 | ||
| MAD | 3.32 | 2.71 | ||
| RMSD | 3.84 | 3.24 | ||