Density functional: B97-1
Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.
# | Systems | Stoichiometry | Ref. | without | D3(0) | D3(BJ) | ||||
---|---|---|---|---|---|---|---|---|---|---|
1 | 01 | 01a | -1 | 2 | 3.133 | -0.17 | 0.48 | 0.34 | ||
2 | 02 | 02a | -1 | 2 | 4.989 | 0.17 | 0.72 | 0.52 | ||
3 | 03 | 03a | -1 | 2 | 18.753 | -0.48 | 1.33 | 0.98 | ||
4 | 04 | 04a | -1 | 2 | 16.062 | -1.01 | 0.90 | 0.54 | ||
5 | 05 | 05a | -1 | 2 | 20.641 | -1.81 | 0.39 | 0.31 | ||
6 | 06 | 06a | 06b | -1 | 1 | 1 | 16.934 | -1.91 | 0.61 | 0.62 |
7 | 07 | 07a | 07b | -1 | 1 | 1 | 16.66 | -2.40 | 0.31 | 0.32 |
8 | 08 | 08a | -1 | 2 | 0.527 | -0.28 | 0.20 | 0.25 | ||
9 | 09 | 09a | -1 | 2 | 1.472 | -0.83 | 0.77 | 0.39 | ||
10 | 10 | 10a | 10b | -1 | 1 | 1 | 1.448 | -1.12 | 0.30 | 0.29 |
11 | 11 | 11a | -1 | 2 | 2.654 | -4.07 | -0.40 | 0.39 | ||
12 | 12 | 12a | -1 | 2 | 4.255 | -4.51 | -0.41 | -0.03 | ||
13 | 13 | 13a | -1 | 2 | 9.805 | -6.10 | -0.17 | -0.07 | ||
14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.524 | -6.29 | -0.91 | 0.01 |
15 | 15 | 15a | 15b | -1 | 1 | 1 | 11.73 | -9.29 | -1.08 | -0.79 |
16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.496 | -0.13 | 0.56 | 0.51 |
17 | 17 | 17a | 17b | -1 | 1 | 1 | 3.275 | -0.75 | 0.77 | 0.59 |
18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.312 | -0.99 | 0.49 | 0.41 |
19 | 19 | 19a | 19b | -1 | 1 | 1 | 4.541 | -1.29 | 0.74 | 0.50 |
20 | 20 | 20a | 20b | -1 | 1 | 1 | 2.717 | -2.24 | 0.03 | 0.22 |
21 | 21 | 21a | 21b | -1 | 1 | 1 | 5.627 | -3.16 | -0.16 | 0.11 |
22 | 22 | 22a | 22b | -1 | 1 | 1 | 7.097 | -2.72 | 0.01 | -0.11 |
MD | -2.34 | 0.25 | 0.29 | |||||||
MAD | 2.35 | 0.53 | 0.38 | |||||||
RMSD | 3.31 | 0.63 | 0.45 |