Density functional: M11
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(BJ) | ||||
---|---|---|---|---|---|---|---|---|---|
1 | 1e | 1p1 | me | -1 | 1 | 1 | 23.43 | 0.53 | 0.73 |
2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | -0.49 | -0.23 |
3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 1.17 | 1.34 |
4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -4.55 | -4.29 |
5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 4.53 | 4.56 |
6 | 3e | 3int1 | -1 | 1 | 36.56 | 0.91 | 0.90 | ||
7 | 3e | 3int2 | -1 | 1 | 17.91 | -3.39 | -3.36 | ||
8 | 3e | 3int3 | -1 | 1 | 16.80 | 0.37 | 0.35 | ||
9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | 5.06 | 5.07 |
10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 3.85 | 4.02 |
11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 2.99 | 3.17 |
12 | 6e | 6int | -1 | 1 | -6.72 | -2.28 | -2.32 | ||
13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | -2.51 | -2.22 |
14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 0.49 | 0.71 |
15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | -0.43 | -0.11 |
16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | -1.85 | -1.71 |
17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | -5.13 | -4.87 |
18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 0.90 | 1.02 |
19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | 0.39 | 0.73 |
20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | -1.50 | -1.22 |
21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 0.05 | 0.31 |
MD | -0.04 | 0.12 | |||||||
MAD | 2.07 | 2.06 | |||||||
RMSD | 2.67 | 2.64 |