All results were obtained with the aug-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. J. Chem. Theory Comput. 2011, 7, 291-309.
B2GPPLYP | B2GPPLYP-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 5.04 | 0.0347 | 5.31 | 0.3027 |
2 | 15.72 | -0.0753 | 16.59 | 0.7928 |
3 | 27.80 | 0.3956 | 29.04 | 1.6400 |
4 | 36.65 | 0.7494 | 38.21 | 2.3147 |
5 | 45.32 | -0.6786 | 48.43 | 2.4319 |
6 | 45.39 | -0.4141 | 48.22 | 2.4179 |
7 | 45.70 | 0.3989 | 48.03 | 2.7329 |
8 | 45.35 | 1.0527 | 47.22 | 2.9232 |
9 | 72.01 | -0.5875 | 76.41 | 3.8097 |
10 | 71.97 | -0.6292 | 76.37 | 3.7738 |
11 | 198.64 | -1.4592 | 209.91 | 9.8136 |
12 | 202.82 | -9.7794 | 217.46 | 4.8587 |
13 | 203.86 | -11.1391 | 218.12 | 3.1228 |
14 | 206.16 | -11.7384 | 220.02 | 2.1197 |
15 | 34.74 | 1.2383 | 35.01 | 1.5067 |
16 | 58.43 | 1.5339 | 59.01 | 2.1065 |
17 | 78.15 | 1.6470 | 79.08 | 2.5752 |
18 | 118.43 | 0.6310 | 121.65 | 3.8486 |
19 | 116.40 | 1.5009 | 118.72 | 3.8207 |
20 | 27.22 | 0.6169 | 27.42 | 0.8186 |
21 | 49.26 | 0.8600 | 49.73 | 1.3341 |
22 | 68.01 | 0.4104 | 68.94 | 1.3424 |
23 | 83.80 | -0.9971 | 85.89 | 1.0949 |
24 | 84.53 | -0.2696 | 86.83 | 2.0285 |
25 | 99.40 | -1.3040 | 102.84 | 2.1449 |
26 | 114.17 | -1.5315 | 118.23 | 2.5305 |
27 | 26.86 | -1.6424 | 27.86 | -0.6351 |
MD | -1.15 | 2.50 | ||
MAD | 1.97 | 2.55 | ||
RMSD | 3.76 | 3.12 |