Density functional: PBE0
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 | 1 | 1A | 1B | 1 | -1 | -1 | -17.79 | -0.58 | -0.93 | -0.85 |
2 | 2 | 2A | 2B | 1 | -1 | -1 | -32.50 | -1.18 | -1.42 | -1.40 |
3 | 3 | 3A | 3B | 1 | -1 | -1 | -65.68 | -2.02 | -2.10 | -2.15 |
4 | 4 | 4A | 4B | 1 | -1 | -1 | -8.98 | 0.16 | -0.34 | -0.37 |
5 | 5 | 5A | 5B | 1 | -1 | -1 | -15.61 | -0.25 | -0.63 | -0.71 |
6 | 6 | 6A | 6B | 1 | -1 | -1 | -25.52 | -1.10 | -1.28 | -1.44 |
7 | 7 | 7A | 7B | 1 | -1 | -1 | -14.35 | -1.03 | -1.51 | -1.77 |
8 | 8 | 8A | 8B | 1 | -1 | -1 | -41.79 | -2.81 | -3.04 | -3.46 |
9 | 9 | 9A | 9B | 1 | -1 | -1 | -17.03 | -0.92 | -1.37 | -1.32 |
10 | 10 | 10A | 10B | 1 | -1 | -1 | -37.31 | -2.19 | -2.51 | -2.54 |
11 | 11 | 11A | 11B | 1 | -1 | -1 | -7.97 | 0.33 | -0.13 | -0.17 |
12 | 12 | 12A | 12B | 1 | -1 | -1 | -14.13 | -0.05 | -0.50 | -0.51 |
13 | 13 | 13A | 13B | 1 | -1 | -1 | -26.01 | -1.45 | -1.85 | -1.87 |
14 | 14 | 14A | 14B | 1 | -1 | -1 | -11.07 | -0.04 | -0.61 | -0.73 |
15 | 15 | 15A | 15B | 1 | -1 | -1 | -8.62 | -0.09 | -0.62 | -0.73 |
16 | 16 | 16A | 16B | 1 | -1 | -1 | -15.73 | -0.60 | -1.05 | -1.20 |
17 | 17 | 17A | 17B | 1 | -1 | -1 | -26.24 | -1.57 | -1.88 | -2.01 |
18 | 18 | 18A | 18B | 1 | -1 | -1 | -12.80 | 1.26 | -0.28 | -0.03 |
19 | 19 | 19A | 19B | 1 | -1 | -1 | -20.65 | 0.50 | -0.74 | -0.58 |
20 | 20 | 20A | 20B | 1 | -1 | -1 | -21.03 | 0.34 | -0.62 | -0.44 |
21 | 21 | 21A | 21B | 1 | -1 | -1 | -31.40 | -1.23 | -1.70 | -1.69 |
MD | -0.69 | -1.20 | -1.24 | |||||||
MAD | 0.94 | 1.20 | 1.24 | |||||||
RMSD | 1.20 | 1.42 | 1.50 |