Density functional: M052X
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) | ||||
---|---|---|---|---|---|---|---|---|---|
1 | 1e | 1p1 | me | -1 | 1 | 1 | 23.43 | 3.70 | 3.89 |
2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 3.37 | 3.62 |
3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 2.80 | 3.00 |
4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -3.13 | -2.80 |
5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 2.68 | 2.74 |
6 | 3e | 3int1 | -1 | 1 | 36.56 | 1.93 | 1.95 | ||
7 | 3e | 3int2 | -1 | 1 | 17.91 | -0.74 | -0.72 | ||
8 | 3e | 3int3 | -1 | 1 | 16.80 | 0.59 | 0.56 | ||
9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | 3.49 | 3.52 |
10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 4.76 | 4.91 |
11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 3.35 | 3.51 |
12 | 6e | 6int | -1 | 1 | -6.72 | -2.00 | -2.04 | ||
13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | -1.84 | -1.57 |
14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 3.50 | 3.71 |
15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 3.40 | 3.71 |
16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 1.28 | 1.46 |
17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 0.89 | 1.13 |
18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 3.08 | 3.23 |
19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | 1.18 | 1.46 |
20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 2.32 | 2.52 |
21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 4.72 | 4.82 |
MD | 1.87 | 2.03 | |||||||
MAD | 2.61 | 2.71 | |||||||
RMSD | 2.87 | 2.97 |