Density functional: B98
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 | 4.05 | 6.40 | 6.56 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 2.88 | 5.90 | 5.97 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 5.20 | 6.63 | 6.80 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -1.35 | 0.60 | 0.74 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 0.42 | 0.76 | 0.66 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | 0.34 | -0.21 | 0.22 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | 2.52 | 2.03 | 2.35 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -2.61 | -2.93 | -2.53 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | -0.70 | -0.50 | -0.45 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 1.13 | 3.10 | 3.27 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 1.25 | 3.53 | 3.22 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 2.73 | 2.65 | 1.96 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | -0.17 | 2.70 | 2.48 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 3.95 | 6.13 | 6.26 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 3.11 | 6.11 | 6.15 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 4.17 | 5.83 | 5.79 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 1.11 | 3.61 | 4.23 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 5.37 | 6.71 | 6.82 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | -4.32 | -1.40 | -0.14 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 1.45 | 2.60 | 4.56 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 2.01 | 2.90 | 5.84 |
| MD | 1.55 | 3.01 | 3.37 | |||||||
| MAD | 2.42 | 3.49 | 3.67 | |||||||
| RMSD | 2.89 | 4.11 | 4.36 | |||||||