Density functional: B2PLYP
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 | -1.89 | -0.51 | -0.42 |
2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | -2.36 | -0.58 | -0.55 |
3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | -0.26 | 0.63 | 0.71 |
4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -3.59 | -2.35 | -2.31 |
5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | -1.43 | -1.21 | -1.22 |
6 | 3e | 3int1 | -1 | 1 | 36.56 | -0.10 | -0.38 | -0.21 | ||
7 | 3e | 3int2 | -1 | 1 | 17.91 | 1.78 | 1.53 | 1.65 | ||
8 | 3e | 3int3 | -1 | 1 | 16.80 | -0.85 | -1.05 | -0.92 | ||
9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | -2.83 | -2.71 | -2.69 |
10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | -2.07 | -0.92 | -0.79 |
11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | -1.47 | -0.15 | -0.26 |
12 | 6e | 6int | -1 | 1 | -6.72 | 0.67 | 0.60 | 0.24 | ||
13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | -3.15 | -1.44 | -1.53 |
14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | -2.15 | -0.86 | -0.81 |
15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | -2.46 | -0.66 | -0.67 |
16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 0.39 | 1.40 | 1.40 |
17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | -0.71 | 0.77 | 1.05 |
18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 0.89 | 1.70 | 1.75 |
19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | -5.73 | -3.99 | -3.32 |
20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 0.14 | 0.87 | 1.75 |
21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | -1.92 | -1.39 | 0.05 |
MD | -1.39 | -0.51 | -0.34 | |||||||
MAD | 1.75 | 1.22 | 1.16 | |||||||
RMSD | 2.20 | 1.50 | 1.43 |