Density functional: B1B95
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 | 3.97 | 6.35 | 6.19 |
2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 2.55 | 5.61 | 5.30 |
3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 6.71 | 8.21 | 8.15 |
4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -1.58 | 0.47 | 0.36 |
5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 0.05 | 0.41 | 0.33 |
6 | 3e | 3int1 | -1 | 1 | 36.56 | 0.20 | -0.33 | 0.05 | ||
7 | 3e | 3int2 | -1 | 1 | 17.91 | -2.91 | -3.36 | -3.08 | ||
8 | 3e | 3int3 | -1 | 1 | 16.80 | -1.75 | -2.08 | -1.85 | ||
9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | -0.21 | 0.00 | -0.04 |
10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 2.24 | 4.21 | 4.15 |
11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 1.17 | 3.47 | 2.97 |
12 | 6e | 6int | -1 | 1 | -6.72 | 2.92 | 2.84 | 2.26 | ||
13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | 0.15 | 3.10 | 2.58 |
14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 3.83 | 6.06 | 5.85 |
15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 2.70 | 5.79 | 5.42 |
16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 3.76 | 5.47 | 5.26 |
17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 0.38 | 2.92 | 3.09 |
18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 5.07 | 6.43 | 6.36 |
19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | -1.61 | 1.36 | 2.05 |
20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 1.81 | 3.00 | 4.38 |
21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 4.28 | 5.17 | 7.34 |
MD | 1.61 | 3.10 | 3.20 | |||||||
MAD | 2.37 | 3.65 | 3.67 | |||||||
RMSD | 2.95 | 4.31 | 4.38 |