Density functional: SCAN
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 | 1.96 | 1.59 | 2.15 |
2 | i2e | i2p | -1 | 1 | 38.50 | -3.45 | -1.51 | -1.11 |
3 | i3e | i3p | -1 | 1 | 10.69 | 0.29 | 0.18 | 0.25 |
4 | i4e | i4p | -1 | 1 | 69.03 | -11.14 | -5.78 | -4.45 |
5 | i5e | i5p | -1 | 1 | 33.08 | 0.84 | 0.83 | 1.30 |
6 | i6e | i6p | -1 | 1 | 24.41 | 3.64 | 3.11 | 3.37 |
7 | i7e | i7p | -1 | 1 | 17.88 | -2.34 | -1.48 | -1.16 |
8 | i8e | i8p | -1 | 1 | 22.04 | 16.90 | 14.98 | 14.62 |
9 | i9e | i9p | -1 | 1 | 21.09 | 0.21 | 0.58 | 0.72 |
10 | i10e | i10p | -1 | 1 | 6.49 | -2.12 | -2.12 | -1.88 |
11 | i11e | i11p | -1 | 1 | 36.90 | -4.72 | -4.81 | -4.69 |
12 | i12e | i12p | -1 | 1 | 0.42 | -0.48 | -0.40 | -0.43 |
13 | i13e | i13p | -1 | 1 | 33.02 | -0.54 | -0.60 | -0.39 |
14 | i14e | i14p | -1 | 1 | 5.32 | 0.52 | 0.77 | 0.82 |
15 | i15e | i15p | -1 | 1 | 4.14 | -3.54 | -3.41 | -3.21 |
16 | i16e | i16p | -1 | 1 | 23.00 | 2.81 | 2.57 | 2.55 |
17 | i17e | i17p | -1 | 1 | 9.83 | -3.31 | -3.12 | -3.00 |
18 | i18e | i18p | -1 | 1 | 24.14 | -10.22 | -9.88 | -9.64 |
19 | i19e | i19p | -1 | 1 | 18.04 | 0.91 | 1.04 | 1.00 |
20 | i20e | i20p | -1 | 1 | 4.97 | -0.98 | -1.29 | -1.23 |
21 | i21e | i21p | -1 | 1 | 11.90 | -5.42 | -5.31 | -4.94 |
22 | i22e | i22p | 1 | -1 | 0.14 | 8.07 | 6.49 | 6.55 |
23 | i23e | i23p | -1 | 1 | 24.61 | -7.89 | -7.65 | -7.49 |
24 | i24e | i24p | -1 | 1 | 15.40 | -1.12 | -0.73 | -0.63 |
MD | -0.88 | -0.66 | -0.46 | |||||
MAD | 3.89 | 3.34 | 3.23 | |||||
RMSD | 5.66 | 4.84 | 4.68 |