Density functional: MPWKCIS1K
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 | 3.74 | 6.04 | 6.30 |
2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 2.43 | 5.40 | 5.60 |
3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 5.89 | 7.35 | 7.51 |
4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -4.03 | -1.99 | -1.85 |
5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 4.80 | 5.16 | 5.06 |
6 | 3e | 3int1 | -1 | 1 | 36.56 | 0.01 | -0.48 | -0.13 | ||
7 | 3e | 3int2 | -1 | 1 | 17.91 | -1.27 | -1.70 | -1.46 | ||
8 | 3e | 3int3 | -1 | 1 | 16.80 | -0.94 | -1.28 | -0.97 | ||
9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | 4.28 | 4.48 | 4.47 |
10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 3.65 | 5.57 | 5.85 |
11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | -1.16 | 1.05 | 0.87 |
12 | 6e | 6int | -1 | 1 | -6.72 | -0.98 | -1.07 | -1.77 | ||
13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | 0.04 | 2.89 | 2.79 |
14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 3.59 | 5.75 | 5.93 |
15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 2.39 | 5.39 | 5.51 |
16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 3.08 | 4.76 | 4.76 |
17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 1.35 | 3.82 | 4.54 |
18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 1.87 | 3.21 | 3.35 |
19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | 4.96 | 7.84 | 9.23 |
20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 4.45 | 5.64 | 7.59 |
21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 11.36 | 12.24 | 15.14 |
MD | 2.36 | 3.81 | 4.21 | |||||||
MAD | 3.16 | 4.43 | 4.79 | |||||||
RMSD | 4.01 | 5.21 | 5.85 |