Density functional: revTPSS
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 | 4.66 | 6.62 | 6.88 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 4.45 | 6.96 | 7.15 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 5.41 | 6.68 | 6.91 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | 0.59 | 2.40 | 2.53 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 0.98 | 1.31 | 1.35 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | -1.71 | -2.08 | -1.90 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | -3.63 | -3.99 | -3.85 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -2.59 | -2.86 | -2.71 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | 0.74 | 0.93 | 1.01 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 0.31 | 1.93 | 2.24 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 3.08 | 4.94 | 4.95 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 8.44 | 8.31 | 7.83 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | 4.36 | 6.78 | 6.82 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 4.88 | 6.69 | 6.90 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 5.32 | 7.87 | 7.99 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 9.14 | 10.57 | 10.70 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 3.96 | 6.10 | 6.55 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 7.70 | 8.85 | 9.00 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | -7.03 | -4.53 | -3.47 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | -0.28 | 0.81 | 1.97 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 0.84 | 1.63 | 3.66 |
| MD | 2.36 | 3.62 | 3.93 | |||||||
| MAD | 3.81 | 4.90 | 5.07 | |||||||
| RMSD | 4.66 | 5.67 | 5.76 | |||||||