Density functional: revTPSSh
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 | 1e | 1p1 | me | -1 | 1 | 1 | 23.43 | 4.09 | 5.94 | 6.14 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 3.86 | 6.23 | 6.38 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 4.55 | 5.77 | 5.90 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -0.92 | 0.82 | 0.89 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 2.18 | 2.50 | 2.46 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | -1.30 | -1.64 | -1.44 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | -3.42 | -3.75 | -3.59 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -1.91 | -2.16 | -2.02 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | 2.00 | 2.20 | 2.17 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 0.63 | 2.17 | 2.41 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 2.27 | 4.03 | 3.95 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 6.26 | 6.12 | 5.66 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | 3.25 | 5.55 | 5.51 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 4.00 | 5.72 | 5.87 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 4.27 | 6.68 | 6.78 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 8.17 | 9.53 | 9.57 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 3.65 | 5.69 | 6.13 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 5.73 | 6.82 | 6.92 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | -4.76 | -2.37 | -1.40 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | -0.25 | 0.81 | 2.05 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 3.84 | 4.61 | 6.59 |
| MD | 2.20 | 3.39 | 3.66 | |||||||
| MAD | 3.40 | 4.34 | 4.47 | |||||||
| RMSD | 3.90 | 4.90 | 5.05 | |||||||