Density functional: B3PW91
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 | 0.64 | -0.01 | 0.13 |
2 | 2 | 2A | 2B | 1 | -1 | -1 | -32.50 | 0.24 | -0.24 | -0.19 |
3 | 3 | 3A | 3B | 1 | -1 | -1 | -65.68 | -0.23 | -0.39 | -0.50 |
4 | 4 | 4A | 4B | 1 | -1 | -1 | -8.98 | 1.16 | 0.22 | 0.14 |
5 | 5 | 5A | 5B | 1 | -1 | -1 | -15.61 | 0.95 | 0.17 | 0.01 |
6 | 6 | 6A | 6B | 1 | -1 | -1 | -25.52 | 0.08 | -0.28 | -0.62 |
7 | 7 | 7A | 7B | 1 | -1 | -1 | -14.35 | 0.18 | -0.74 | -1.33 |
8 | 8 | 8A | 8B | 1 | -1 | -1 | -41.79 | -1.17 | -1.63 | -2.54 |
9 | 9 | 9A | 9B | 1 | -1 | -1 | -17.03 | 0.37 | -0.48 | -0.39 |
10 | 10 | 10A | 10B | 1 | -1 | -1 | -37.31 | -0.64 | -1.27 | -1.32 |
11 | 11 | 11A | 11B | 1 | -1 | -1 | -7.97 | 1.36 | 0.55 | 0.47 |
12 | 12 | 12A | 12B | 1 | -1 | -1 | -14.13 | 1.06 | 0.22 | 0.21 |
13 | 13 | 13A | 13B | 1 | -1 | -1 | -26.01 | -0.34 | -1.09 | -1.15 |
14 | 14 | 14A | 14B | 1 | -1 | -1 | -11.07 | 1.14 | 0.12 | -0.16 |
15 | 15 | 15A | 15B | 1 | -1 | -1 | -8.62 | 0.96 | -0.04 | -0.25 |
16 | 16 | 16A | 16B | 1 | -1 | -1 | -15.73 | 0.53 | -0.33 | -0.64 |
17 | 17 | 17A | 17B | 1 | -1 | -1 | -26.24 | -0.40 | -0.99 | -1.30 |
18 | 18 | 18A | 18B | 1 | -1 | -1 | -12.80 | 2.96 | 0.06 | 0.61 |
19 | 19 | 19A | 19B | 1 | -1 | -1 | -20.65 | 2.16 | -0.15 | 0.17 |
20 | 20 | 20A | 20B | 1 | -1 | -1 | -21.03 | 1.90 | -0.01 | 0.37 |
21 | 21 | 21A | 21B | 1 | -1 | -1 | -31.40 | 0.07 | -0.83 | -0.82 |
MD | 0.62 | -0.34 | -0.43 | |||||||
MAD | 0.88 | 0.47 | 0.63 | |||||||
RMSD | 1.14 | 0.65 | 0.87 |