Density functional: TPSS
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 | 3.62 | 5.73 | 6.08 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 2.95 | 5.63 | 5.94 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 5.38 | 6.77 | 7.04 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | 0.69 | 2.68 | 2.84 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 1.79 | 2.19 | 2.20 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | -1.59 | -1.95 | -1.79 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | -1.64 | -2.00 | -1.88 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -3.09 | -3.27 | -3.23 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | 0.76 | 1.10 | 1.04 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | -0.46 | 1.30 | 1.68 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 1.59 | 3.58 | 3.66 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 6.55 | 6.35 | 5.87 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | 1.95 | 4.57 | 4.68 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 3.87 | 5.82 | 6.11 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 3.85 | 6.55 | 6.81 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 6.88 | 8.42 | 8.60 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 2.21 | 4.54 | 5.09 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 6.83 | 8.04 | 8.27 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | -8.02 | -5.15 | -4.07 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 1.44 | 2.54 | 3.96 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | -0.76 | 0.18 | 2.36 |
| MD | 1.66 | 3.03 | 3.39 | |||||||
| MAD | 3.14 | 4.21 | 4.44 | |||||||
| RMSD | 3.87 | 4.80 | 4.95 | |||||||