Density functional: revTPSS0
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 | -1.85 | -1.97 | -0.16 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -6.89 | -0.61 | 0.48 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | 0.74 | 0.46 | 0.74 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -22.36 | -4.95 | -2.32 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | -0.10 | 0.86 | 2.32 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | 2.55 | 2.36 | 2.09 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -4.25 | -1.07 | -0.48 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 11.58 | 5.19 | 3.96 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -3.65 | -1.99 | -1.66 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -3.76 | -3.34 | -2.62 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -1.24 | -0.71 | -1.07 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -0.22 | -0.15 | -0.25 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -4.76 | -4.48 | -3.85 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | -2.76 | -2.16 | -1.67 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -5.45 | -4.53 | -4.00 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | 0.06 | -0.50 | -0.56 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | 0.87 | 1.59 | 1.78 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -8.94 | -7.08 | -6.71 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | -3.26 | -3.65 | -3.14 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | 0.20 | -0.60 | -0.45 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -2.56 | -1.15 | -0.02 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 9.11 | 4.88 | 4.69 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -4.12 | -3.01 | -2.60 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -2.78 | -1.53 | -1.29 |
| MD | -2.24 | -1.17 | -0.70 | |||||
| MAD | 4.34 | 2.45 | 2.04 | |||||
| RMSD | 6.47 | 3.08 | 2.62 | |||||