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.
B1B95 | B1B95-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 312.71 | -2.1885 | 312.71 | -2.1885 |
2 | 126.14 | 2.8376 | 126.14 | 2.8376 |
3 | 205.08 | -9.8242 | 205.08 | -9.8242 |
4 | 194.61 | 4.2090 | 194.61 | 4.2090 |
5 | 261.54 | 1.9357 | 261.54 | 1.9357 |
6 | 336.28 | 0.9842 | 336.28 | 0.9842 |
7 | 316.15 | 2.3466 | 316.15 | 2.3466 |
8 | 401.71 | 0.0086 | 401.71 | 0.0086 |
9 | 118.95 | 0.4452 | 118.95 | 0.4452 |
10 | 171.56 | -4.7433 | 171.56 | -4.7433 |
11 | 135.59 | -2.4072 | 135.59 | -2.4072 |
12 | 185.31 | -2.6881 | 185.31 | -2.6881 |
13 | 239.30 | -2.6022 | 239.30 | -2.6022 |
14 | 237.92 | -1.0775 | 237.92 | -1.0775 |
15 | 297.90 | -1.1979 | 297.90 | -1.1979 |
16 | 290.68 | -5.6598 | 290.62 | -5.7223 |
17 | 233.14 | -2.5462 | 233.12 | -2.5709 |
18 | 300.24 | -0.6809 | 300.24 | -0.6809 |
19 | 288.73 | -3.9139 | 288.73 | -3.9182 |
20 | 367.98 | -3.3337 | 367.98 | -3.3341 |
21 | 250.29 | -5.1012 | 250.41 | -4.9730 |
22 | 233.14 | -0.9667 | 233.14 | -0.9667 |
23 | 226.30 | -0.0658 | 226.30 | -0.0675 |
24 | 224.95 | -2.8688 | 224.81 | -3.0150 |
25 | 237.94 | -1.3595 | 237.94 | -1.3597 |
26 | 292.26 | -2.1941 | 292.26 | -2.1946 |
27 | 258.59 | -5.9948 | 258.56 | -6.0287 |
28 | 237.61 | -6.0940 | 237.59 | -6.1238 |
29 | 323.12 | 0.1317 | 323.12 | 0.1317 |
30 | 361.98 | 2.6185 | 361.98 | 2.6185 |
31 | 282.71 | 4.9817 | 282.71 | 4.9821 |
32 | 245.56 | 2.7095 | 245.56 | 2.7095 |
33 | 216.86 | 1.1214 | 216.86 | 1.1235 |
34 | 259.27 | -5.8131 | 259.28 | -5.8068 |
35 | 287.11 | -4.5916 | 287.11 | -4.5893 |
36 | 259.81 | -1.3464 | 259.81 | -1.3459 |
MD | -1.53 | -1.53 | ||
MAD | 2.88 | 2.88 | ||
RMSD | 3.57 | 3.58 |