Density functional: DSD-PBEP86
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 | -3.65 | -2.65 |
2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | -3.73 | -2.54 |
3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | -1.52 | -0.85 |
4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -4.16 | -3.35 |
5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | -1.80 | -1.68 |
6 | 3e | 3int1 | -1 | 1 | 36.56 | -1.50 | -1.55 | ||
7 | 3e | 3int2 | -1 | 1 | 17.91 | -0.18 | -0.25 | ||
8 | 3e | 3int3 | -1 | 1 | 16.80 | 1.49 | 1.55 | ||
9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | -2.61 | -2.45 |
10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | -0.29 | 0.57 |
11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | -0.65 | 0.15 |
12 | 6e | 6int | -1 | 1 | -6.72 | -2.75 | -3.05 | ||
13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | -2.64 | -1.60 |
14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | -3.95 | -3.03 |
15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | -4.00 | -2.82 |
16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 0.20 | 0.88 |
17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | -0.19 | 1.01 |
18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | -0.97 | -0.39 |
19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | 1.34 | 2.96 |
20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | -0.10 | 1.04 |
21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 1.35 | 2.86 |
MD | -1.44 | -0.72 | |||||||
MAD | 1.86 | 1.77 | |||||||
RMSD | 2.32 | 2.05 |