Density functional: TPSS0
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 | 0.11 | -0.04 | 2.83 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -9.94 | -2.62 | -0.99 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | 0.15 | -0.18 | 0.04 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -29.21 | -9.15 | -4.97 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | -1.30 | -0.11 | 1.88 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | 3.42 | 3.25 | 3.21 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -5.96 | -2.23 | -1.34 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 14.43 | 6.89 | 6.09 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -3.85 | -1.95 | -1.46 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -3.05 | -2.52 | -1.52 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -0.93 | -0.27 | -0.64 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -0.12 | -0.09 | -0.19 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -3.56 | -3.24 | -2.58 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | -1.81 | -1.12 | -0.44 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -5.53 | -4.44 | -3.62 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | 1.17 | 0.49 | 0.73 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | -1.38 | -0.52 | -0.21 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -10.00 | -7.80 | -7.35 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | -2.28 | -2.76 | -1.99 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | 0.12 | -0.81 | -0.50 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -5.19 | -3.49 | -1.97 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 10.78 | 5.90 | 5.63 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -5.12 | -3.80 | -3.16 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -2.82 | -1.37 | -1.18 |
| MD | -2.58 | -1.33 | -0.57 | |||||
| MAD | 5.09 | 2.71 | 2.27 | |||||
| RMSD | 8.08 | 3.70 | 3.01 | |||||