Density functional: OLYP
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 | -10.59 | -0.75 | 4.75 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -27.76 | -7.27 | -2.22 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | -4.75 | -5.88 | -4.70 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -73.14 | -16.20 | -4.38 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | -11.40 | -3.90 | 0.70 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | -0.64 | -0.16 | 0.48 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -15.37 | -4.91 | -2.17 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 29.71 | 15.40 | 13.97 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -7.08 | -1.95 | -0.09 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -2.66 | 0.07 | 2.86 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -3.98 | -1.87 | -3.08 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -0.18 | 0.02 | -0.39 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -2.60 | -1.68 | 0.37 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | -1.70 | 1.28 | 3.07 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -4.22 | -1.80 | 2.85 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | -2.57 | -2.46 | -0.84 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | -8.31 | -5.11 | -4.58 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -16.30 | -9.75 | -9.41 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | -2.77 | -2.07 | -0.64 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | 1.05 | -0.08 | 0.55 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -14.30 | -7.57 | -3.36 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 22.14 | 12.10 | 9.22 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -13.34 | -9.22 | -6.97 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -5.23 | -1.63 | -1.04 |
| MD | -7.33 | -2.31 | -0.21 | |||||
| MAD | 11.74 | 4.71 | 3.45 | |||||
| RMSD | 19.21 | 6.66 | 4.84 | |||||