Density functional: revPBE
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 | 2.61 | 6.59 | 7.34 |
2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 1.31 | 6.36 | 6.95 |
3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 6.28 | 8.88 | 9.53 |
4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -0.57 | 2.87 | 3.26 |
5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | -1.45 | -0.81 | -0.60 |
6 | 3e | 3int1 | -1 | 1 | 36.56 | -2.18 | -3.03 | -2.63 | ||
7 | 3e | 3int2 | -1 | 1 | 17.91 | -0.90 | -1.90 | -1.43 | ||
8 | 3e | 3int3 | -1 | 1 | 16.80 | -3.74 | -4.30 | -3.84 | ||
9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | -2.65 | -2.28 | -1.91 |
10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | -0.39 | 3.08 | 3.76 |
11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | -0.33 | 3.79 | 3.68 |
12 | 6e | 6int | -1 | 1 | -6.72 | 6.62 | 6.30 | 5.32 | ||
13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | 1.04 | 5.93 | 6.16 |
14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 3.21 | 6.87 | 7.58 |
15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 2.51 | 7.53 | 8.06 |
16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 4.27 | 7.07 | 7.67 |
17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | -0.04 | 4.21 | 5.40 |
18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 6.61 | 8.79 | 9.44 |
19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | -7.12 | -1.86 | 0.36 |
20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 0.90 | 3.04 | 5.63 |
21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | -4.97 | -3.12 | 1.40 |
MD | 0.52 | 3.05 | 3.86 | |||||||
MAD | 2.84 | 4.70 | 4.85 | |||||||
RMSD | 3.63 | 5.25 | 5.60 |