Density functional: M11L
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 | 1.36 | 1.68 |
2 | i2e | i2p | -1 | 1 | 38.50 | -8.76 | -4.52 |
3 | i3e | i3p | -1 | 1 | 10.69 | -3.83 | -4.00 |
4 | i4e | i4p | -1 | 1 | 69.03 | -14.30 | -2.22 |
5 | i5e | i5p | -1 | 1 | 33.08 | -4.01 | -3.09 |
6 | i6e | i6p | -1 | 1 | 24.41 | -1.66 | -1.23 |
7 | i7e | i7p | -1 | 1 | 17.88 | -4.20 | -1.94 |
8 | i8e | i8p | -1 | 1 | 22.04 | 20.72 | 16.50 |
9 | i9e | i9p | -1 | 1 | 21.09 | -2.58 | -1.26 |
10 | i10e | i10p | -1 | 1 | 6.49 | -0.38 | 0.03 |
11 | i11e | i11p | -1 | 1 | 36.90 | -9.15 | -8.52 |
12 | i12e | i12p | -1 | 1 | 0.42 | -0.40 | -0.37 |
13 | i13e | i13p | -1 | 1 | 33.02 | 1.56 | 1.94 |
14 | i14e | i14p | -1 | 1 | 5.32 | 0.18 | 0.50 |
15 | i15e | i15p | -1 | 1 | 4.14 | -3.06 | -2.29 |
16 | i16e | i16p | -1 | 1 | 23.00 | 1.99 | 1.71 |
17 | i17e | i17p | -1 | 1 | 9.83 | -5.68 | -5.14 |
18 | i18e | i18p | -1 | 1 | 24.14 | -8.23 | -6.75 |
19 | i19e | i19p | -1 | 1 | 18.04 | -0.63 | -1.17 |
20 | i20e | i20p | -1 | 1 | 4.97 | 1.28 | 0.85 |
21 | i21e | i21p | -1 | 1 | 11.90 | -4.92 | -3.64 |
22 | i22e | i22p | 1 | -1 | 0.14 | 8.32 | 5.79 |
23 | i23e | i23p | -1 | 1 | 24.61 | -7.77 | -6.94 |
24 | i24e | i24p | -1 | 1 | 15.40 | -3.00 | -2.17 |
MD | -1.96 | -1.09 | |||||
MAD | 4.92 | 3.51 | |||||
RMSD | 6.88 | 4.96 |