Density functional: MN12SX
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(BJ) | ||||
---|---|---|---|---|---|---|---|---|---|
1 | 1e | 1p1 | me | -1 | 1 | 1 | 23.43 | 2.10 | 2.56 |
2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 0.49 | 1.08 |
3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 4.50 | 4.85 |
4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -3.27 | -2.76 |
5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 0.27 | 0.34 |
6 | 3e | 3int1 | -1 | 1 | 36.56 | -0.12 | -0.14 | ||
7 | 3e | 3int2 | -1 | 1 | 17.91 | 0.31 | 0.34 | ||
8 | 3e | 3int3 | -1 | 1 | 16.80 | -0.94 | -0.99 | ||
9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | 0.54 | 0.57 |
10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 1.06 | 1.46 |
11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | -0.54 | -0.15 |
12 | 6e | 6int | -1 | 1 | -6.72 | -0.73 | -0.84 | ||
13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | -3.67 | -3.07 |
14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 1.81 | 2.27 |
15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 0.39 | 1.04 |
16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 2.36 | 2.68 |
17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | -0.86 | -0.28 |
18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 2.61 | 2.89 |
19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | -2.14 | -1.36 |
20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 1.01 | 1.60 |
21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 0.55 | 1.14 |
MD | 0.27 | 0.63 | |||||||
MAD | 1.44 | 1.54 | |||||||
RMSD | 1.89 | 1.96 |