Density functional: MPWB1K
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 | -1.45 | -1.37 | -0.73 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -2.10 | 2.45 | 2.48 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | 1.83 | 1.68 | 1.84 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -8.37 | 4.73 | 4.24 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | 3.27 | 4.08 | 4.54 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | 8.62 | 8.93 | 8.16 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -1.30 | 1.08 | 1.03 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 2.71 | -1.70 | -2.13 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -2.54 | -1.24 | -1.36 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -0.96 | -0.61 | -0.36 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | 2.02 | 2.63 | 2.10 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -0.65 | -0.58 | -0.63 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -1.69 | -1.35 | -1.14 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | -0.93 | -0.56 | -0.29 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -6.43 | -5.70 | -5.63 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | 3.35 | 2.99 | 2.88 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | 3.85 | 4.45 | 4.42 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -7.25 | -5.85 | -5.92 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | -5.04 | -5.53 | -4.98 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | 0.31 | -0.14 | -0.16 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -0.73 | 0.45 | 0.65 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 5.06 | 2.17 | 2.21 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -0.76 | 0.03 | 0.11 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -1.71 | -0.81 | -0.71 |
| MD | -0.45 | 0.43 | 0.44 | |||||
| MAD | 3.04 | 2.55 | 2.44 | |||||
| RMSD | 3.90 | 3.39 | 3.25 | |||||