Density functional: O3LYP
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 | -3.55 | -3.38 | -0.38 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -9.79 | -1.53 | 0.47 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | 0.52 | 0.19 | 0.60 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -30.91 | -7.40 | -3.32 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | 0.79 | 2.21 | 4.70 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | 7.97 | 8.29 | 7.63 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -5.82 | -1.50 | -0.55 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 16.59 | 8.43 | 6.35 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -3.22 | -0.79 | -0.23 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -0.97 | -0.32 | 0.85 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -3.85 | -2.90 | -3.56 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -0.37 | -0.24 | -0.47 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -1.81 | -1.23 | -0.29 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | 0.54 | 1.26 | 2.17 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -3.78 | -2.46 | -1.51 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | 2.89 | 2.30 | 2.32 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | -0.84 | 0.19 | 0.44 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -13.86 | -11.24 | -10.66 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | -2.92 | -3.70 | -2.61 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | 0.98 | 0.07 | 0.25 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -6.44 | -4.32 | -2.31 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 11.47 | 6.21 | 5.58 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -6.54 | -5.06 | -4.32 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -2.25 | -0.59 | -0.32 |
| MD | -2.30 | -0.73 | 0.03 | |||||
| MAD | 5.78 | 3.16 | 2.58 | |||||
| RMSD | 8.93 | 4.39 | 3.73 | |||||