Density functional: PBE
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 | -2.18 | -2.58 | -0.21 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -12.97 | -7.23 | -5.82 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | -3.47 | -3.72 | -3.58 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -33.68 | -18.31 | -14.16 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | -3.48 | -2.62 | -1.10 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | 1.66 | 1.28 | 1.44 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -7.33 | -4.45 | -3.64 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 22.85 | 16.74 | 16.18 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -3.66 | -2.36 | -1.81 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -0.97 | -0.58 | 0.19 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -6.64 | -6.22 | -6.42 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -0.36 | -0.38 | -0.40 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -2.04 | -1.92 | -1.35 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | 1.13 | 1.68 | 2.20 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -3.41 | -2.63 | -1.95 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | 1.14 | 0.48 | 0.73 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | -5.61 | -4.92 | -4.67 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -13.98 | -12.36 | -11.90 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | -0.55 | -0.81 | -0.32 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | 0.32 | -0.49 | -0.21 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -10.45 | -9.25 | -8.05 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 13.12 | 9.15 | 8.94 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -10.58 | -9.56 | -9.04 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -2.39 | -1.27 | -1.06 |
| MD | -3.48 | -2.60 | -1.92 | |||||
| MAD | 6.83 | 5.04 | 4.39 | |||||
| RMSD | 10.43 | 7.12 | 6.37 | |||||