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.
| BMK | BMK-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 313.04 | -1.8552 | 313.04 | -1.8552 |
| 2 | 122.02 | -1.2757 | 122.02 | -1.2757 |
| 3 | 203.32 | -11.5787 | 203.32 | -11.5787 |
| 4 | 195.40 | 4.9987 | 195.40 | 4.9987 |
| 5 | 261.40 | 1.8033 | 261.40 | 1.8033 |
| 6 | 335.22 | -0.0766 | 335.22 | -0.0766 |
| 7 | 322.48 | 8.6814 | 322.48 | 8.6814 |
| 8 | 405.40 | 3.7010 | 405.40 | 3.7010 |
| 9 | 116.21 | -2.2947 | 116.21 | -2.2947 |
| 10 | 172.54 | -3.7597 | 172.54 | -3.7597 |
| 11 | 134.27 | -3.7277 | 134.27 | -3.7277 |
| 12 | 184.20 | -3.7963 | 184.20 | -3.7963 |
| 13 | 238.71 | -3.1906 | 238.71 | -3.1906 |
| 14 | 241.89 | 2.8890 | 241.89 | 2.8890 |
| 15 | 301.25 | 2.1476 | 301.25 | 2.1476 |
| 16 | 293.03 | -3.3122 | 292.95 | -3.3847 |
| 17 | 233.58 | -2.1082 | 233.55 | -2.1369 |
| 18 | 303.49 | 2.5708 | 303.49 | 2.5708 |
| 19 | 290.15 | -2.5001 | 290.14 | -2.5051 |
| 20 | 369.12 | -2.1947 | 369.12 | -2.1952 |
| 21 | 254.32 | -1.0702 | 254.47 | -0.9212 |
| 22 | 232.88 | -1.2287 | 232.88 | -1.2287 |
| 23 | 226.64 | 0.2717 | 226.64 | 0.2697 |
| 24 | 227.85 | 0.0275 | 227.68 | -0.1419 |
| 25 | 240.37 | 1.0693 | 240.37 | 1.0691 |
| 26 | 294.47 | 0.0091 | 294.47 | 0.0085 |
| 27 | 258.89 | -5.6932 | 258.85 | -5.7320 |
| 28 | 237.18 | -6.5250 | 237.15 | -6.5591 |
| 29 | 327.73 | 4.7486 | 327.73 | 4.7487 |
| 30 | 371.33 | 11.9639 | 371.33 | 11.9639 |
| 31 | 286.16 | 8.4363 | 286.16 | 8.4367 |
| 32 | 241.20 | -1.6531 | 241.20 | -1.6530 |
| 33 | 221.66 | 5.9188 | 221.66 | 5.9213 |
| 34 | 265.17 | 0.0853 | 265.18 | 0.0925 |
| 35 | 292.06 | 0.3586 | 292.06 | 0.3613 |
| 36 | 263.37 | 2.2178 | 263.37 | 2.2185 |
| MD | 0.11 | 0.11 | ||
| MAD | 3.33 | 3.33 | ||
| RMSD | 4.47 | 4.47 | ||