Density functional: RPBE
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 | -5.59 | -0.82 | 6.43 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -23.09 | -10.39 | -4.12 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | -5.85 | -6.68 | -5.04 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -58.22 | -21.43 | -7.94 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | -10.49 | -6.56 | -0.74 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | -3.17 | -3.05 | -2.02 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -12.83 | -6.19 | -3.10 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 28.77 | 19.36 | 18.60 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -5.65 | -2.36 | -0.71 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -2.08 | -0.44 | 2.47 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -5.07 | -3.83 | -4.39 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -0.21 | -0.06 | -0.30 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -2.54 | -1.82 | 0.31 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | -0.67 | 1.10 | 3.21 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -3.70 | -1.55 | 3.15 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | -1.94 | -2.07 | 0.20 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | -9.53 | -7.76 | -6.34 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -14.33 | -10.08 | -9.88 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | -0.50 | -0.37 | 2.06 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | 0.29 | -0.52 | 0.05 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -14.26 | -10.58 | -5.02 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 18.91 | 12.21 | 9.40 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -13.57 | -11.23 | -8.51 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -3.90 | -1.65 | -1.00 |
| MD | -6.22 | -3.20 | -0.55 | |||||
| MAD | 10.21 | 5.92 | 4.37 | |||||
| RMSD | 16.13 | 8.32 | 6.06 | |||||