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.
| M05 | M05-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 312.35 | -2.5482 | 312.35 | -2.5482 |
| 2 | 127.12 | 3.8186 | 127.12 | 3.8186 |
| 3 | 209.35 | -5.5530 | 209.35 | -5.5530 |
| 4 | 191.19 | 0.7940 | 191.19 | 0.7940 |
| 5 | 258.23 | -1.3697 | 258.23 | -1.3697 |
| 6 | 338.53 | 3.2266 | 338.53 | 3.2266 |
| 7 | 318.03 | 4.2312 | 318.03 | 4.2312 |
| 8 | 403.46 | 1.7621 | 403.46 | 1.7621 |
| 9 | 117.03 | -1.4719 | 117.03 | -1.4719 |
| 10 | 178.26 | 1.9576 | 178.26 | 1.9576 |
| 11 | 134.26 | -3.7394 | 134.26 | -3.7394 |
| 12 | 183.23 | -4.7702 | 183.23 | -4.7702 |
| 13 | 240.74 | -1.1630 | 240.74 | -1.1630 |
| 14 | 237.04 | -1.9608 | 237.04 | -1.9608 |
| 15 | 296.77 | -2.3325 | 296.77 | -2.3325 |
| 16 | 288.81 | -7.5319 | 288.79 | -7.5524 |
| 17 | 232.81 | -2.8816 | 232.80 | -2.8897 |
| 18 | 300.18 | -0.7375 | 300.18 | -0.7375 |
| 19 | 290.38 | -2.2690 | 290.38 | -2.2704 |
| 20 | 370.15 | -1.1652 | 370.15 | -1.1653 |
| 21 | 249.22 | -6.1631 | 249.26 | -6.1238 |
| 22 | 233.09 | -1.0151 | 233.09 | -1.0151 |
| 23 | 224.39 | -1.9794 | 224.39 | -1.9799 |
| 24 | 223.22 | -4.6066 | 223.17 | -4.6557 |
| 25 | 236.35 | -2.9493 | 236.35 | -2.9494 |
| 26 | 293.00 | -1.4547 | 293.00 | -1.4549 |
| 27 | 254.28 | -10.3002 | 254.27 | -10.3117 |
| 28 | 232.14 | -11.5668 | 232.13 | -11.5786 |
| 29 | 322.36 | -0.6237 | 322.36 | -0.6237 |
| 30 | 358.51 | -0.8538 | 358.51 | -0.8538 |
| 31 | 284.87 | 7.1416 | 284.87 | 7.1417 |
| 32 | 237.96 | -4.8912 | 237.96 | -4.8912 |
| 33 | 218.29 | 2.5577 | 218.30 | 2.5584 |
| 34 | 260.54 | -4.5410 | 260.54 | -4.5389 |
| 35 | 287.73 | -3.9680 | 287.73 | -3.9672 |
| 36 | 259.31 | -1.8381 | 259.32 | -1.8380 |
| MD | -1.97 | -1.97 | ||
| MAD | 3.38 | 3.38 | ||
| RMSD | 4.24 | 4.25 | ||