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 | 316.00 | 1.0991 | 316.00 | 1.0991 |
| 2 | 127.84 | 4.5391 | 127.84 | 4.5391 |
| 3 | 205.73 | -9.1728 | 205.73 | -9.1728 |
| 4 | 200.02 | 9.6221 | 200.02 | 9.6221 |
| 5 | 265.93 | 6.3285 | 265.93 | 6.3285 |
| 6 | 339.32 | 4.0194 | 339.32 | 4.0194 |
| 7 | 322.96 | 9.1642 | 322.96 | 9.1642 |
| 8 | 405.89 | 4.1892 | 405.89 | 4.1892 |
| 9 | 121.18 | 2.6790 | 121.18 | 2.6790 |
| 10 | 172.46 | -3.8427 | 172.46 | -3.8427 |
| 11 | 140.59 | 2.5885 | 140.59 | 2.5885 |
| 12 | 189.04 | 1.0408 | 189.04 | 1.0408 |
| 13 | 241.68 | -0.2250 | 241.68 | -0.2250 |
| 14 | 240.43 | 1.4279 | 240.43 | 1.4279 |
| 15 | 298.73 | -0.3693 | 298.73 | -0.3693 |
| 16 | 286.96 | -9.3798 | 286.87 | -9.4642 |
| 17 | 234.06 | -1.6299 | 234.03 | -1.6625 |
| 18 | 304.50 | 3.5850 | 304.50 | 3.5850 |
| 19 | 290.18 | -2.4696 | 290.17 | -2.4753 |
| 20 | 370.11 | -1.1983 | 370.11 | -1.1988 |
| 21 | 247.83 | -7.5592 | 247.97 | -7.4172 |
| 22 | 235.80 | 1.6975 | 235.80 | 1.6975 |
| 23 | 229.45 | 3.0859 | 229.45 | 3.0836 |
| 24 | 224.77 | -3.0565 | 224.55 | -3.2721 |
| 25 | 238.84 | -0.4631 | 238.84 | -0.4633 |
| 26 | 291.78 | -2.6775 | 291.78 | -2.6781 |
| 27 | 258.63 | -5.9532 | 258.59 | -5.9938 |
| 28 | 237.48 | -6.2321 | 237.42 | -6.2852 |
| 29 | 318.72 | -4.2698 | 318.72 | -4.2697 |
| 30 | 353.66 | -5.7090 | 353.66 | -5.7090 |
| 31 | 281.56 | 3.8324 | 281.56 | 3.8328 |
| 32 | 244.50 | 1.6440 | 244.50 | 1.6441 |
| 33 | 216.72 | 0.9859 | 216.73 | 0.9884 |
| 34 | 256.03 | -9.0548 | 256.04 | -9.0471 |
| 35 | 283.91 | -7.7909 | 283.91 | -7.7880 |
| 36 | 258.31 | -2.8402 | 258.31 | -2.8395 |
| MD | -0.62 | -0.63 | ||
| MAD | 4.04 | 4.05 | ||
| RMSD | 4.94 | 4.95 | ||