Density functional: revPBE
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 | -4.85 | -2.73 | 1.39 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -22.02 | -9.36 | -6.57 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | -5.52 | -6.24 | -5.76 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -55.66 | -19.00 | -13.86 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | -9.12 | -6.06 | -2.99 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | -1.94 | -1.39 | -1.75 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -12.22 | -5.43 | -4.18 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 28.22 | 16.97 | 15.44 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -5.50 | -1.92 | -1.31 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -1.84 | -0.42 | 1.07 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -5.40 | -3.90 | -4.79 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -0.20 | -0.10 | -0.36 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -2.52 | -1.65 | -0.86 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | -0.41 | 0.93 | 2.08 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -3.62 | -1.36 | -0.02 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | -1.45 | -2.07 | -1.62 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | -8.82 | -7.17 | -6.72 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -14.43 | -10.14 | -9.88 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | -0.52 | -1.19 | 0.16 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | 0.42 | -0.68 | -0.35 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -13.58 | -10.09 | -7.66 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 18.55 | 11.23 | 10.09 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -12.94 | -10.55 | -9.37 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -3.86 | -1.46 | -1.17 |
| MD | -5.80 | -3.07 | -2.04 | |||||
| MAD | 9.73 | 5.50 | 4.56 | |||||
| RMSD | 15.48 | 7.58 | 6.34 | |||||