Density functional: BPBE
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 | -2.07 | -2.44 | 2.18 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -17.96 | -5.22 | -3.25 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | -4.27 | -4.73 | -4.45 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -45.39 | -10.89 | -5.76 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | -5.38 | -2.95 | -0.15 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | 1.18 | 1.73 | 0.81 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -9.97 | -3.25 | -2.36 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 26.61 | 13.02 | 12.27 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -4.64 | -1.51 | -0.67 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -1.27 | -0.08 | 1.23 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -6.31 | -4.73 | -5.83 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -0.17 | -0.26 | -0.31 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -2.37 | -1.73 | -0.71 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | 0.45 | 1.37 | 2.67 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -2.74 | -0.68 | 0.38 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | 0.19 | -1.10 | -0.72 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | -7.26 | -5.49 | -5.38 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -14.50 | -10.50 | -9.99 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | -0.06 | -1.28 | 0.26 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | 0.58 | -0.99 | -0.52 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -11.70 | -8.34 | -6.40 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 16.55 | 8.55 | 8.04 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -11.24 | -8.70 | -8.00 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -3.36 | -0.97 | -0.58 |
| MD | -4.38 | -2.13 | -1.14 | |||||
| MAD | 8.18 | 4.19 | 3.46 | |||||
| RMSD | 13.12 | 5.63 | 4.87 | |||||