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. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
BPBE | BPBE-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 3.57 | -1.4365 | 4.60 | -0.4128 |
2 | 11.77 | -4.0256 | 15.10 | -0.6981 |
3 | 22.43 | -4.9699 | 27.32 | -0.0838 |
4 | 29.85 | -6.0541 | 35.69 | -0.2108 |
5 | 33.53 | -12.4664 | 45.84 | -0.1560 |
6 | 34.31 | -11.4933 | 45.77 | -0.0319 |
7 | 36.14 | -9.1604 | 45.17 | -0.1268 |
8 | 36.98 | -7.3234 | 43.79 | -0.5111 |
9 | 55.47 | -17.1306 | 72.89 | 0.2945 |
10 | 55.45 | -17.1525 | 72.89 | 0.2939 |
11 | 157.67 | -42.4252 | 198.13 | -1.9656 |
12 | 149.77 | -62.8324 | 206.89 | -5.7118 |
13 | 152.48 | -62.5179 | 206.65 | -8.3535 |
14 | 156.66 | -61.2373 | 208.79 | -9.1074 |
15 | 35.18 | 1.6764 | 36.33 | 2.8290 |
16 | 56.95 | 0.0512 | 59.26 | 2.3629 |
17 | 74.62 | -1.8787 | 78.21 | 1.7146 |
18 | 106.78 | -11.0234 | 118.98 | 1.1788 |
19 | 107.72 | -7.1813 | 116.45 | 1.5499 |
20 | 27.66 | 1.0614 | 28.47 | 1.8684 |
21 | 47.96 | -0.4364 | 49.80 | 1.4036 |
22 | 65.03 | -2.5656 | 68.70 | 1.1031 |
23 | 76.52 | -8.2760 | 85.00 | 0.2001 |
24 | 77.16 | -7.6362 | 86.74 | 1.9354 |
25 | 88.57 | -12.1274 | 102.41 | 1.7070 |
26 | 101.08 | -14.6227 | 117.39 | 1.6920 |
27 | 16.07 | -12.4258 | 20.36 | -8.1383 |
MD | -14.65 | -0.57 | ||
MAD | 14.86 | 2.06 | ||
RMSD | 23.83 | 3.30 |