Density functional: B2GPPLYP
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 | -2.82 | -1.84 | -1.80 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | -3.06 | -1.79 | -1.79 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | -1.19 | -0.56 | -0.52 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -4.18 | -3.31 | -3.29 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | -1.48 | -1.32 | -1.37 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | -0.21 | -0.43 | -0.26 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | 1.38 | 1.20 | 1.31 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | 0.42 | 0.28 | 0.41 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | -2.85 | -2.77 | -2.77 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | -1.33 | -0.51 | -0.45 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | -1.42 | -0.47 | -0.61 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | -1.11 | -1.14 | -1.42 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | -3.31 | -2.08 | -2.20 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | -3.12 | -2.19 | -2.18 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | -3.26 | -1.97 | -2.00 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | -0.06 | 0.66 | 0.62 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | -0.42 | 0.64 | 0.85 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | -0.27 | 0.30 | 0.32 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | -2.79 | -1.56 | -1.08 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 0.27 | 0.77 | 1.52 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 0.86 | 1.23 | 2.35 |
| MD | -1.43 | -0.80 | -0.68 | |||||||
| MAD | 1.70 | 1.29 | 1.39 | |||||||
| RMSD | 2.11 | 1.53 | 1.62 | |||||||