Density functional: mPWPW91
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 | 1e | 1p1 | me | -1 | 1 | 1 | 23.43 | 5.82 | 8.46 | 8.93 |
2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 4.33 | 7.73 | 8.12 |
3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 9.47 | 11.17 | 11.52 |
4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | 3.22 | 5.59 | 5.83 |
5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | -0.57 | -0.14 | -0.14 |
6 | 3e | 3int1 | -1 | 1 | 36.56 | -2.03 | -2.57 | -2.26 | ||
7 | 3e | 3int2 | -1 | 1 | 17.91 | -1.09 | -1.58 | -1.39 | ||
8 | 3e | 3int3 | -1 | 1 | 16.80 | -3.76 | -4.13 | -3.84 | ||
9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | -1.82 | -1.57 | -1.49 |
10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 2.55 | 4.74 | 5.24 |
11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 2.30 | 4.83 | 4.85 |
12 | 6e | 6int | -1 | 1 | -6.72 | 4.90 | 4.75 | 3.99 | ||
13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | 2.95 | 6.21 | 6.32 |
14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 6.38 | 8.83 | 9.22 |
15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 5.50 | 8.93 | 9.23 |
16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 7.31 | 9.23 | 9.44 |
17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 2.85 | 5.71 | 6.58 |
18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 10.89 | 12.43 | 12.71 |
19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | -2.27 | 1.07 | 2.78 |
20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 5.96 | 7.38 | 9.39 |
21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 0.94 | 1.98 | 5.23 |
MD | 3.04 | 4.72 | 5.25 | |||||||
MAD | 4.14 | 5.67 | 6.12 | |||||||
RMSD | 4.94 | 6.59 | 7.01 |