Density functional: OLYP
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 | 0.99 | 8.06 | 10.04 |
2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | -0.49 | 7.94 | 9.92 |
3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 5.25 | 10.28 | 11.77 |
4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | 1.71 | 7.39 | 8.51 |
5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 0.39 | 1.70 | 2.12 |
6 | 3e | 3int1 | -1 | 1 | 36.56 | -1.39 | -2.40 | -2.11 | ||
7 | 3e | 3int2 | -1 | 1 | 17.91 | -1.05 | -3.14 | -1.85 | ||
8 | 3e | 3int3 | -1 | 1 | 16.80 | -3.68 | -4.43 | -3.38 | ||
9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | -0.81 | 0.11 | 1.13 |
10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | -1.80 | 4.32 | 6.06 |
11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | -2.53 | 4.50 | 4.82 |
12 | 6e | 6int | -1 | 1 | -6.72 | 7.77 | 6.86 | 5.12 | ||
13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | -1.20 | 6.92 | 8.10 |
14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 1.73 | 8.32 | 10.25 |
15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 0.89 | 9.27 | 11.14 |
16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 2.48 | 7.65 | 9.21 |
17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | -2.14 | 5.30 | 8.10 |
18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 6.31 | 10.26 | 11.97 |
19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | -9.87 | -0.22 | 4.20 |
20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | -1.23 | 3.81 | 8.26 |
21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | -5.81 | -0.27 | 8.11 |
MD | -0.21 | 4.39 | 6.26 | |||||||
MAD | 2.83 | 5.39 | 6.96 | |||||||
RMSD | 3.83 | 6.26 | 7.75 |