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.
M06 | M06-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 313.78 | -1.1242 | 313.78 | -1.1242 |
2 | 122.56 | -0.7418 | 122.56 | -0.7418 |
3 | 206.17 | -8.7302 | 206.17 | -8.7302 |
4 | 194.56 | 4.1571 | 194.56 | 4.1571 |
5 | 261.22 | 1.6198 | 261.22 | 1.6198 |
6 | 340.24 | 4.9394 | 340.24 | 4.9394 |
7 | 317.37 | 3.5692 | 317.37 | 3.5692 |
8 | 404.27 | 2.5688 | 404.27 | 2.5688 |
9 | 111.03 | -7.4708 | 111.03 | -7.4708 |
10 | 174.27 | -2.0305 | 174.27 | -2.0305 |
11 | 134.33 | -3.6699 | 134.33 | -3.6699 |
12 | 183.19 | -4.8099 | 183.19 | -4.8099 |
13 | 238.47 | -3.4314 | 238.47 | -3.4314 |
14 | 238.24 | -0.7563 | 238.24 | -0.7563 |
15 | 297.72 | -1.3837 | 297.72 | -1.3837 |
16 | 290.77 | -5.5658 | 290.77 | -5.5668 |
17 | 233.76 | -1.9278 | 233.76 | -1.9282 |
18 | 300.96 | 0.0403 | 300.96 | 0.0403 |
19 | 290.33 | -2.3204 | 290.33 | -2.3205 |
20 | 370.27 | -1.0458 | 370.27 | -1.0458 |
21 | 254.54 | -0.8490 | 254.54 | -0.8515 |
22 | 231.37 | -2.7332 | 231.37 | -2.7332 |
23 | 223.31 | -3.0580 | 223.31 | -3.0580 |
24 | 226.80 | -1.0225 | 226.80 | -1.0268 |
25 | 238.39 | -0.9111 | 238.39 | -0.9111 |
26 | 292.91 | -1.5507 | 292.91 | -1.5507 |
27 | 257.05 | -7.5392 | 257.05 | -7.5396 |
28 | 236.22 | -7.4856 | 236.22 | -7.4891 |
29 | 320.92 | -2.0690 | 320.92 | -2.0690 |
30 | 361.61 | 2.2459 | 361.61 | 2.2459 |
31 | 284.34 | 6.6090 | 284.34 | 6.6090 |
32 | 237.77 | -5.0805 | 237.77 | -5.0805 |
33 | 216.16 | 0.4240 | 216.16 | 0.4240 |
34 | 261.55 | -3.5290 | 261.55 | -3.5289 |
35 | 289.39 | -2.3088 | 289.39 | -2.3088 |
36 | 257.44 | -3.7161 | 257.44 | -3.7161 |
MD | -1.69 | -1.69 | ||
MAD | 3.14 | 3.14 | ||
RMSD | 3.87 | 3.87 |