Density functional: mPW1LYP
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) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | Cyclobutene | TS1 | -1 | 1 | 35.3 | -1.75 | -1.72 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | 1.15 | 0.67 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | 1.13 | 1.38 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | 0.32 | 0.13 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -0.62 | -0.39 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | 1.24 | -0.32 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | 4.13 | -0.34 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | 6.15 | 1.34 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 8.95 | 2.11 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | -3.63 | -3.82 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | 1.21 | -1.13 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | 2.33 | -0.10 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 4.30 | 1.34 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | 3.67 | 0.91 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 3.49 | 0.69 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 4.72 | 1.63 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | 3.08 | -0.37 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | 4.06 | 0.30 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 3.88 | 0.15 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | 6.26 | 1.48 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | 6.67 | 1.93 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | 6.69 | 2.59 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 8.14 | 3.69 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 7.67 | 3.12 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 7.30 | 2.24 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 8.12 | 3.26 |
| MD | 3.79 | 0.80 | |||||||
| MAD | 4.26 | 1.43 | |||||||
| RMSD | 4.97 | 1.81 | |||||||