Density functional: TPSSh
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 | 3.17 | 5.20 | 5.44 |
2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 2.53 | 5.13 | 5.32 |
3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 4.58 | 5.92 | 6.11 |
4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -0.79 | 1.13 | 1.24 |
5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 2.87 | 3.24 | 3.24 |
6 | 3e | 3int1 | -1 | 1 | 36.56 | -1.19 | -1.54 | -1.37 | ||
7 | 3e | 3int2 | -1 | 1 | 17.91 | -1.66 | -2.02 | -1.87 | ||
8 | 3e | 3int3 | -1 | 1 | 16.80 | -2.35 | -2.57 | -2.50 | ||
9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | 1.96 | 2.24 | 2.21 |
10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | -0.02 | 1.68 | 1.96 |
11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 0.89 | 2.81 | 2.80 |
12 | 6e | 6int | -1 | 1 | -6.72 | 4.53 | 4.33 | 3.89 | ||
13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | 1.12 | 3.64 | 3.66 |
14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 3.11 | 4.99 | 5.18 |
15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 2.96 | 5.59 | 5.73 |
16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 6.15 | 7.65 | 7.74 |
17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 2.12 | 4.38 | 4.80 |
18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 4.96 | 6.15 | 6.29 |
19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | -5.54 | -2.82 | -1.87 |
20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 1.38 | 2.52 | 3.74 |
21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 2.54 | 3.44 | 5.40 |
MD | 1.59 | 2.91 | 3.20 | |||||||
MAD | 2.69 | 3.76 | 3.92 | |||||||
RMSD | 3.14 | 4.13 | 4.32 |