Density functional: B97-D3
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. | D3(0) | D3(BJ) | ||||
---|---|---|---|---|---|---|---|---|---|
1 | 1e | 1p1 | me | -1 | 1 | 1 | 23.43 | 4.46 | 5.38 |
2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 3.70 | 4.47 |
3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 5.57 | 6.34 |
4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | 0.98 | 1.43 |
5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 0.96 | 1.25 |
6 | 3e | 3int1 | -1 | 1 | 36.56 | -1.67 | -1.32 | ||
7 | 3e | 3int2 | -1 | 1 | 17.91 | 0.63 | 1.26 | ||
8 | 3e | 3int3 | -1 | 1 | 16.80 | -4.31 | -3.78 | ||
9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | -0.90 | -0.38 |
10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 0.34 | 1.14 |
11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 2.87 | 2.80 |
12 | 6e | 6int | -1 | 1 | -6.72 | 5.33 | 4.37 | ||
13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | 1.18 | 1.61 |
14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 4.73 | 5.61 |
15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 4.87 | 5.59 |
16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 4.20 | 4.95 |
17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 2.31 | 3.62 |
18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 7.96 | 8.75 |
19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | -9.67 | -7.22 |
20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 1.06 | 3.62 |
21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | -8.73 | -3.96 |
MD | 1.23 | 2.17 | |||||||
MAD | 3.64 | 3.75 | |||||||
RMSD | 4.53 | 4.36 |