Density functional: PWPB95
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 | 1.11 | 2.07 | 1.81 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 0.38 | 1.60 | 1.25 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 2.62 | 3.25 | 3.09 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -3.23 | -2.36 | -2.55 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | -0.93 | -0.78 | -0.85 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | 0.20 | 0.01 | 0.17 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | -1.43 | -1.59 | -1.45 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -0.76 | -0.89 | -0.81 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | -0.64 | -0.55 | -0.60 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 0.29 | 1.08 | 0.89 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 0.74 | 1.65 | 1.30 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 1.23 | 1.20 | 1.03 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | -0.75 | 0.45 | 0.06 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 0.86 | 1.76 | 1.51 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 0.22 | 1.48 | 1.12 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 2.01 | 2.71 | 2.48 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 0.08 | 1.11 | 0.95 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 1.53 | 2.08 | 1.93 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | -1.80 | -0.60 | -0.63 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | -0.01 | 0.49 | 0.84 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 1.35 | 1.71 | 2.28 |
| MD | 0.15 | 0.76 | 0.66 | |||||||
| MAD | 1.06 | 1.40 | 1.32 | |||||||
| RMSD | 1.34 | 1.61 | 1.53 | |||||||