Density functional: TPSS1KCIS
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 | 2.69 | 5.30 | 5.68 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 1.86 | 5.21 | 5.54 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 4.48 | 6.10 | 6.36 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -1.82 | 0.39 | 0.63 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 0.91 | 1.30 | 1.16 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | -0.62 | -1.21 | -0.74 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | -1.45 | -1.97 | -1.65 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -2.62 | -2.97 | -2.49 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | -0.15 | 0.09 | 0.14 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | -0.02 | 2.15 | 2.52 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 0.25 | 2.79 | 2.58 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 4.36 | 4.28 | 3.43 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | 0.06 | 3.29 | 3.19 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 2.66 | 5.11 | 5.41 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 2.25 | 5.62 | 5.86 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 4.56 | 6.42 | 6.46 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 1.42 | 4.21 | 5.17 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 4.23 | 5.72 | 5.94 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | -6.14 | -2.89 | -1.14 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 1.55 | 2.84 | 5.32 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 0.99 | 1.98 | 5.65 |
| MD | 0.93 | 2.56 | 3.10 | |||||||
| MAD | 2.15 | 3.42 | 3.67 | |||||||
| RMSD | 2.74 | 3.90 | 4.24 | |||||||