Density functional: MPWKCIS1K
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 | i1e | i1p | -1 | 1 | 71.01 | -0.53 | -0.37 | 2.68 |
2 | i2e | i2p | -1 | 1 | 38.50 | -6.19 | 1.52 | 3.52 |
3 | i3e | i3p | -1 | 1 | 10.69 | 1.69 | 1.40 | 1.76 |
4 | i4e | i4p | -1 | 1 | 69.03 | -22.53 | -0.48 | 3.56 |
5 | i5e | i5p | -1 | 1 | 33.08 | 3.01 | 4.37 | 6.78 |
6 | i6e | i6p | -1 | 1 | 24.41 | 8.34 | 8.76 | 8.09 |
7 | i7e | i7p | -1 | 1 | 17.88 | -3.80 | 0.26 | 1.19 |
8 | i8e | i8p | -1 | 1 | 22.04 | 6.61 | -0.95 | -2.72 |
9 | i9e | i9p | -1 | 1 | 21.09 | -2.30 | -0.01 | 0.52 |
10 | i10e | i10p | -1 | 1 | 6.49 | -0.05 | 0.57 | 1.72 |
11 | i11e | i11p | -1 | 1 | 36.90 | 2.21 | 3.17 | 2.51 |
12 | i12e | i12p | -1 | 1 | 0.42 | -0.55 | -0.43 | -0.64 |
13 | i13e | i13p | -1 | 1 | 33.02 | -0.19 | 0.39 | 1.23 |
14 | i14e | i14p | -1 | 1 | 5.32 | 0.21 | 0.86 | 1.77 |
15 | i15e | i15p | -1 | 1 | 4.14 | -7.21 | -5.97 | -5.01 |
16 | i16e | i16p | -1 | 1 | 23.00 | 3.05 | 2.50 | 2.63 |
17 | i17e | i17p | -1 | 1 | 9.83 | 2.43 | 3.41 | 3.67 |
18 | i18e | i18p | -1 | 1 | 24.14 | -8.54 | -6.10 | -5.57 |
19 | i19e | i19p | -1 | 1 | 18.04 | -3.21 | -4.00 | -2.83 |
20 | i20e | i20p | -1 | 1 | 4.97 | 0.82 | 0.00 | 0.18 |
21 | i21e | i21p | -1 | 1 | 11.90 | -2.90 | -0.89 | 1.06 |
22 | i22e | i22p | 1 | -1 | 0.14 | 8.55 | 3.68 | 3.04 |
23 | i23e | i23p | -1 | 1 | 24.61 | -3.81 | -2.45 | -1.69 |
24 | i24e | i24p | -1 | 1 | 15.40 | -1.23 | 0.31 | 0.54 |
MD | -1.09 | 0.40 | 1.17 | |||||
MAD | 4.16 | 2.20 | 2.70 | |||||
RMSD | 6.27 | 3.16 | 3.34 |