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.
revSSB | revSSB-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 37.46 | 2.1182 | 37.40 | 2.0597 |
2 | 26.03 | -4.8936 | 25.58 | -5.3379 |
3 | 22.81 | -5.4875 | 22.76 | -5.5445 |
4 | 32.04 | -7.5165 | 31.89 | -7.6683 |
5 | 20.47 | -7.7132 | 20.56 | -7.6208 |
6 | 30.08 | -5.5600 | 29.35 | -6.2940 |
7 | 17.45 | -4.6873 | 15.04 | -7.1036 |
8 | 15.13 | -3.1299 | 12.56 | -5.6966 |
9 | 13.40 | 3.6001 | 9.51 | -0.2927 |
10 | 28.04 | 4.4926 | 27.98 | 4.4275 |
11 | 23.80 | -2.5048 | 22.72 | -3.5758 |
12 | 16.98 | -1.1249 | 15.76 | -2.3372 |
13 | 12.27 | 0.0655 | 10.79 | -1.4113 |
14 | 9.20 | -1.9026 | 7.85 | -3.2542 |
15 | 5.66 | 0.3583 | 4.19 | -1.1120 |
16 | 4.55 | 0.5521 | 2.90 | -1.0951 |
17 | 11.13 | -0.3714 | 9.40 | -2.1003 |
18 | 4.75 | 0.7454 | 2.83 | -1.1674 |
19 | 0.51 | 1.9128 | -1.55 | -0.1514 |
20 | 14.84 | -0.1402 | 12.29 | -2.6918 |
21 | 12.15 | -1.3777 | 9.70 | -3.8272 |
22 | 19.72 | -0.0913 | 17.50 | -2.3089 |
23 | 25.37 | 0.0165 | 23.01 | -2.3396 |
24 | 19.58 | 1.4805 | 17.24 | -0.8568 |
25 | 19.42 | 1.2265 | 16.88 | -1.3085 |
26 | 30.08 | 2.0031 | 27.61 | -0.4682 |
MD | -1.07 | -2.66 | ||
MAD | 2.50 | 3.16 | ||
RMSD | 3.37 | 3.91 |