Density functional: TPSS0
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 | 3.05 | 5.03 | 5.52 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 2.46 | 5.00 | 5.46 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 3.86 | 5.17 | 5.52 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -2.69 | -0.81 | -0.57 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 4.62 | 4.97 | 5.01 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | -0.66 | -1.00 | -0.86 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | -1.67 | -2.02 | -1.91 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -1.27 | -1.49 | -1.36 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | 4.04 | 4.29 | 4.33 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 0.85 | 2.50 | 3.00 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 0.00 | 1.88 | 2.06 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 2.16 | 1.98 | 1.46 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | 0.68 | 3.14 | 3.39 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 2.80 | 4.63 | 5.06 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 2.50 | 5.07 | 5.46 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 5.27 | 6.73 | 6.99 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 2.00 | 4.21 | 4.91 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 2.42 | 3.58 | 3.87 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | -1.63 | 1.00 | 2.35 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 1.45 | 2.58 | 4.04 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 7.66 | 8.52 | 10.92 |
| MD | 1.81 | 3.09 | 3.56 | |||||||
| MAD | 2.56 | 3.60 | 4.00 | |||||||
| RMSD | 3.09 | 4.11 | 4.64 | |||||||