Density functional: M06
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) | ||
---|---|---|---|---|---|---|---|
1 | i1e | i1p | -1 | 1 | 71.01 | -3.34 | -3.70 |
2 | i2e | i2p | -1 | 1 | 38.50 | -5.14 | -3.21 |
3 | i3e | i3p | -1 | 1 | 10.69 | -2.45 | -2.56 |
4 | i4e | i4p | -1 | 1 | 69.03 | -11.15 | -5.80 |
5 | i5e | i5p | -1 | 1 | 33.08 | -2.23 | -2.24 |
6 | i6e | i6p | -1 | 1 | 24.41 | 2.32 | 1.79 |
7 | i7e | i7p | -1 | 1 | 17.88 | -1.80 | -0.94 |
8 | i8e | i8p | -1 | 1 | 22.04 | 5.45 | 3.55 |
9 | i9e | i9p | -1 | 1 | 21.09 | 0.03 | 0.40 |
10 | i10e | i10p | -1 | 1 | 6.49 | -2.47 | -2.47 |
11 | i11e | i11p | -1 | 1 | 36.90 | -0.61 | -0.70 |
12 | i12e | i12p | -1 | 1 | 0.42 | -0.82 | -0.75 |
13 | i13e | i13p | -1 | 1 | 33.02 | -1.99 | -2.05 |
14 | i14e | i14p | -1 | 1 | 5.32 | -1.75 | -1.50 |
15 | i15e | i15p | -1 | 1 | 4.14 | -20.86 | -20.73 |
16 | i16e | i16p | -1 | 1 | 23.00 | 0.09 | -0.15 |
17 | i17e | i17p | -1 | 1 | 9.83 | 0.62 | 0.81 |
18 | i18e | i18p | -1 | 1 | 24.14 | -6.50 | -6.16 |
19 | i19e | i19p | -1 | 1 | 18.04 | -2.28 | -2.15 |
20 | i20e | i20p | -1 | 1 | 4.97 | -1.07 | -1.38 |
21 | i21e | i21p | -1 | 1 | 11.90 | -7.71 | -7.59 |
22 | i22e | i22p | 1 | -1 | 0.14 | 6.90 | 5.32 |
23 | i23e | i23p | -1 | 1 | 24.61 | -8.54 | -8.31 |
24 | i24e | i24p | -1 | 1 | 15.40 | -0.12 | 0.27 |
MD | -2.73 | -2.51 | |||||
MAD | 4.01 | 3.52 | |||||
RMSD | 6.09 | 5.51 |