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 | -0.53 | -2.1516 | -0.46 | -2.0756 |
2 | 22.60 | 0.7178 | 22.39 | 0.5147 |
3 | 5.90 | -1.2994 | 5.88 | -1.3201 |
4 | 1.13 | 0.1440 | 1.00 | 0.0066 |
5 | 0.78 | -0.1478 | 1.28 | 0.3498 |
6 | 2.91 | 0.2906 | 2.49 | -0.1331 |
7 | 6.43 | -4.7190 | 6.18 | -4.9656 |
8 | 23.02 | 0.1240 | 23.21 | 0.3132 |
9 | 7.30 | 0.3562 | 7.01 | 0.0738 |
10 | 2.19 | -1.3942 | 3.86 | 0.2844 |
11 | -2.33 | -4.2398 | 3.05 | 1.1424 |
12 | 46.27 | -0.6821 | 45.39 | -1.5637 |
13 | 39.37 | 3.3316 | 38.33 | 2.2903 |
14 | 20.57 | -3.6251 | 20.45 | -3.7510 |
15 | 7.60 | 0.3414 | 7.82 | 0.5572 |
16 | 9.40 | -1.4055 | 9.36 | -1.4463 |
17 | 27.27 | 0.2929 | 28.03 | 1.0507 |
18 | 9.46 | -1.7015 | 9.07 | -2.0876 |
19 | 4.38 | -0.2190 | 4.43 | -0.1660 |
20 | 20.28 | 0.0486 | 20.15 | -0.0774 |
21 | 1.23 | 0.2888 | 1.08 | 0.1377 |
22 | 2.78 | -0.4458 | 2.86 | -0.3731 |
23 | 4.93 | -0.3269 | 5.12 | -0.1430 |
24 | 10.62 | -1.8969 | 10.69 | -1.8308 |
25 | 26.52 | 0.0301 | 26.52 | 0.0267 |
26 | 16.05 | -2.1127 | 15.77 | -2.3877 |
27 | 65.27 | 1.1011 | 66.10 | 1.9331 |
28 | 29.69 | -1.5298 | 29.56 | -1.6568 |
29 | 13.50 | 1.6010 | 13.53 | 1.6334 |
30 | 9.80 | 0.3037 | 9.57 | 0.0669 |
31 | 15.88 | 1.8337 | 16.43 | 2.3775 |
32 | 6.31 | -0.7869 | 6.24 | -0.8557 |
33 | 8.58 | 2.9640 | 7.02 | 1.3968 |
34 | 7.83 | 0.5734 | 7.86 | 0.5980 |
MD | -0.42 | -0.30 | ||
MAD | 1.27 | 1.16 | ||
RMSD | 1.77 | 1.62 |