Density functional: B97-2
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 | 3.98 | 7.07 | 8.57 |
2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 2.40 | 6.36 | 7.92 |
3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 6.07 | 7.99 | 9.07 |
4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -2.44 | 0.18 | 1.11 |
5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | -0.21 | 0.25 | 0.13 |
6 | 3e | 3int1 | -1 | 1 | 36.56 | 0.57 | -0.13 | 0.42 | ||
7 | 3e | 3int2 | -1 | 1 | 17.91 | -1.04 | -1.66 | -1.26 | ||
8 | 3e | 3int3 | -1 | 1 | 16.80 | -2.34 | -2.77 | -1.66 | ||
9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | -1.21 | -0.93 | -0.38 |
10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 2.03 | 4.60 | 5.91 |
11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 0.77 | 3.76 | 4.29 |
12 | 6e | 6int | -1 | 1 | -6.72 | 2.93 | 2.83 | 1.51 | ||
13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | -0.15 | 3.66 | 4.46 |
14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 3.96 | 6.85 | 8.25 |
15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 2.71 | 6.69 | 8.13 |
16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 3.80 | 6.00 | 6.72 |
17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 1.59 | 4.88 | 7.32 |
18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 5.37 | 7.14 | 8.03 |
19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | -2.71 | 1.14 | 4.88 |
20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 2.20 | 3.72 | 7.98 |
21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 3.66 | 4.82 | 11.43 |
MD | 1.52 | 3.45 | 4.90 | |||||||
MAD | 2.48 | 3.97 | 5.21 | |||||||
RMSD | 2.93 | 4.70 | 6.23 |