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.
B97 | B97-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 8.14 | -32.4525 | 21.52 | -19.0703 |
2 | 3.86 | -7.8235 | 3.03 | -8.6509 |
3 | 16.06 | -18.8812 | 19.74 | -15.1960 |
4 | 19.43 | -6.4586 | 19.80 | -6.0936 |
5 | 1.67 | -17.1218 | 8.76 | -10.0304 |
6 | 60.09 | 41.7869 | 49.21 | 30.9067 |
7 | 16.19 | -6.1220 | 19.86 | -2.4512 |
8 | 2.85 | -5.0636 | 4.47 | -3.4420 |
9 | 32.16 | -5.9669 | 33.62 | -4.5131 |
10 | 0.53 | -0.4311 | 0.66 | -0.2998 |
11 | 30.14 | -4.9403 | 31.02 | -4.0633 |
12 | 3.78 | -1.4187 | 5.43 | 0.2327 |
13 | -8.51 | -12.3755 | -6.14 | -10.0094 |
14 | 21.89 | -0.6974 | 21.52 | -1.0747 |
15 | -5.44 | -16.5092 | -3.66 | -14.7330 |
16 | 8.80 | -17.2819 | 13.34 | -12.7383 |
17 | 20.52 | 3.4996 | 20.19 | 3.1738 |
18 | 5.07 | 0.5489 | 4.07 | -0.4538 |
19 | -9.41 | -22.7901 | -5.63 | -19.0056 |
20 | -22.95 | -23.4298 | -15.54 | -16.0226 |
21 | 8.01 | -19.5963 | 10.49 | -17.1165 |
22 | 11.92 | -4.1308 | 14.35 | -1.6985 |
MD | -8.08 | -6.02 | ||
MAD | 12.24 | 9.14 | ||
RMSD | 16.35 | 12.10 |