Density functional: revTPSS0
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 | 3.77 | 5.45 | 5.59 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 3.51 | 5.66 | 5.76 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 3.77 | 4.89 | 4.96 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -2.87 | -1.25 | -1.22 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 4.12 | 4.42 | 4.35 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | -0.74 | -1.03 | -0.86 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | -3.06 | -3.36 | -3.19 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -0.91 | -1.12 | -1.04 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | 4.16 | 4.37 | 4.28 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 1.32 | 2.72 | 2.89 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 1.20 | 2.79 | 2.67 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 3.64 | 3.49 | 3.11 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | 2.38 | 4.47 | 4.40 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 3.48 | 5.04 | 5.14 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 3.53 | 5.73 | 5.78 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 6.92 | 8.16 | 8.15 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 3.22 | 5.09 | 5.44 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 3.03 | 4.02 | 4.08 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | -1.16 | 1.05 | 1.84 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | -0.04 | 0.95 | 2.07 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 8.52 | 9.25 | 10.96 |
| MD | 2.28 | 3.37 | 3.58 | |||||||
| MAD | 3.11 | 4.02 | 4.18 | |||||||
| RMSD | 3.67 | 4.58 | 4.80 | |||||||