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.
revPBE38 | revPBE38-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 4.07 | -0.9388 | 4.85 | -0.1586 |
2 | 12.49 | -3.3147 | 15.00 | -0.8013 |
3 | 22.92 | -4.4814 | 26.61 | -0.7901 |
4 | 30.56 | -5.3422 | 34.99 | -0.9061 |
5 | 35.65 | -10.3549 | 44.99 | -1.0094 |
6 | 36.02 | -9.7765 | 44.72 | -1.0793 |
7 | 37.31 | -7.9917 | 44.18 | -1.1222 |
8 | 38.03 | -6.2729 | 43.21 | -1.0915 |
9 | 57.47 | -15.1292 | 70.75 | -1.8475 |
10 | 57.45 | -15.1526 | 70.75 | -1.8535 |
11 | 162.21 | -37.8874 | 193.35 | -6.7518 |
12 | 158.23 | -54.3715 | 201.90 | -10.6973 |
13 | 160.63 | -54.3740 | 202.15 | -12.8463 |
14 | 163.75 | -54.1533 | 203.78 | -14.1237 |
15 | 34.10 | 0.6050 | 34.97 | 1.4676 |
16 | 56.49 | -0.4082 | 58.23 | 1.3290 |
17 | 74.93 | -1.5716 | 77.64 | 1.1416 |
18 | 108.48 | -9.3174 | 117.79 | -0.0093 |
19 | 108.87 | -6.0297 | 115.54 | 0.6386 |
20 | 26.77 | 0.1666 | 27.36 | 0.7643 |
21 | 47.68 | -0.7225 | 49.05 | 0.6513 |
22 | 65.25 | -2.3471 | 68.03 | 0.4303 |
23 | 78.72 | -6.0778 | 85.13 | 0.3303 |
24 | 78.35 | -6.4540 | 85.57 | 0.7727 |
25 | 90.78 | -9.9217 | 101.24 | 0.5392 |
26 | 103.40 | -12.3002 | 115.76 | 0.0602 |
27 | 25.28 | -3.2211 | 28.58 | 0.0822 |
MD | -12.49 | -1.74 | ||
MAD | 12.54 | 2.34 | ||
RMSD | 20.71 | 4.50 |