Density functional: MPW1B95
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 | 5.23 | 6.69 | 6.29 |
2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 3.91 | 5.79 | 5.23 |
3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 7.45 | 8.39 | 8.17 |
4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -1.07 | 0.22 | -0.05 |
5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 0.94 | 1.17 | 1.09 |
6 | 3e | 3int1 | -1 | 1 | 36.56 | 0.42 | 0.11 | 0.36 | ||
7 | 3e | 3int2 | -1 | 1 | 17.91 | -2.99 | -3.25 | -3.04 | ||
8 | 3e | 3int3 | -1 | 1 | 16.80 | -1.36 | -1.56 | -1.45 | ||
9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | 0.81 | 0.94 | 0.87 |
10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 3.59 | 4.80 | 4.50 |
11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 1.98 | 3.39 | 2.85 |
12 | 6e | 6int | -1 | 1 | -6.72 | 1.78 | 1.73 | 1.48 | ||
13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | 1.07 | 2.89 | 2.29 |
14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 4.97 | 6.36 | 5.95 |
15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 3.89 | 5.80 | 5.24 |
16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 4.77 | 5.83 | 5.49 |
17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 1.66 | 3.22 | 2.95 |
18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 5.37 | 6.21 | 5.98 |
19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | 1.27 | 3.09 | 3.01 |
20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 3.24 | 3.98 | 4.47 |
21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 8.03 | 8.58 | 9.39 |
MD | 2.62 | 3.54 | 3.39 | |||||||
MAD | 3.13 | 4.00 | 3.82 | |||||||
RMSD | 3.80 | 4.71 | 4.56 |