Density functional: B2GPPLYP
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 | 4.21 | 4.27 | 5.42 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -7.25 | -3.96 | -3.30 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | -1.20 | -1.31 | -1.17 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -18.35 | -8.91 | -7.68 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | -2.93 | -2.34 | -1.47 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | 1.19 | 1.40 | 1.05 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -4.05 | -2.32 | -2.03 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 13.96 | 10.75 | 10.17 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -0.52 | 0.44 | 0.60 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -1.26 | -1.00 | -0.57 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -1.13 | -0.71 | -1.02 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | 0.16 | 0.21 | 0.13 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -0.14 | 0.11 | 0.41 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | -0.69 | -0.42 | -0.06 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -4.85 | -4.32 | -3.98 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | 1.79 | 1.54 | 1.60 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | -4.24 | -3.82 | -3.73 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -4.10 | -3.08 | -2.92 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | 0.93 | 0.58 | 1.10 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | 0.04 | -0.30 | -0.24 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -7.03 | -6.17 | -5.49 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 8.16 | 6.07 | 5.88 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -4.62 | -4.05 | -3.77 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -0.76 | -0.10 | -0.03 |
| MD | -1.36 | -0.73 | -0.46 | |||||
| MAD | 3.90 | 2.84 | 2.66 | |||||
| RMSD | 5.89 | 3.99 | 3.73 | |||||