Density functional: M06L
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 | -1.33 | -1.62 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -10.29 | -9.56 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | -6.87 | -6.87 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -22.65 | -20.29 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | -5.86 | -5.95 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | -2.90 | -3.05 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -5.22 | -4.90 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 16.31 | 15.76 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -2.54 | -2.44 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -4.04 | -4.08 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -2.90 | -2.90 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -0.79 | -0.72 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -1.51 | -1.53 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | -2.27 | -2.19 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -19.57 | -19.58 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | 0.62 | 0.50 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | -4.10 | -4.00 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -9.44 | -9.44 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | -2.90 | -2.86 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | -1.49 | -1.56 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -14.01 | -14.06 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 10.97 | 10.30 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -11.36 | -11.37 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -1.20 | -1.05 |
| MD | -4.39 | -4.31 | |||||
| MAD | 6.71 | 6.52 | |||||
| RMSD | 9.11 | 8.76 | |||||