Density functional: OPBE
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 | -17.09 | -9.49 | -3.25 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -15.01 | 5.10 | 10.80 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | -1.39 | -2.54 | -1.56 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -50.56 | 6.43 | 19.07 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | 1.99 | 8.44 | 13.58 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | 7.41 | 8.02 | 8.35 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -9.01 | 1.43 | 4.38 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 13.82 | -1.56 | -3.99 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -7.50 | -2.23 | -0.35 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | 0.53 | 3.06 | 5.89 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -5.92 | -3.75 | -4.91 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -0.64 | -0.45 | -0.90 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -1.62 | -0.47 | 1.33 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | 0.06 | 2.73 | 4.63 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | 0.01 | 3.07 | 6.69 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | -1.88 | -2.10 | -0.82 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | 3.29 | 6.22 | 6.93 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -16.15 | -9.47 | -8.86 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | -8.26 | -8.29 | -6.54 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | 2.19 | 0.86 | 1.46 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -2.50 | 3.74 | 8.22 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 16.32 | 5.85 | 2.98 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -6.88 | -2.98 | -0.62 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -5.79 | -2.20 | -1.50 |
| MD | -4.36 | 0.39 | 2.54 | |||||
| MAD | 8.16 | 4.19 | 5.32 | |||||
| RMSD | 13.23 | 5.06 | 6.96 | |||||