Density functional: LC-ωhPBE
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 | Cyclobutene | TS1 | -1 | 1 | 35.3 | 7.59 | 7.59 | 7.32 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | 1.77 | 1.35 | 0.50 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | 2.17 | 2.40 | 2.04 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | 1.10 | 0.94 | 0.39 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -1.94 | -1.79 | -1.74 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | 6.07 | 4.92 | 4.57 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | 4.08 | 0.44 | -0.11 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | 4.70 | 0.80 | 0.22 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 9.24 | 3.53 | 2.90 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | 15.40 | 15.25 | 15.56 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | 4.92 | 3.11 | 2.87 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | 4.81 | 2.91 | 2.42 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 5.41 | 3.09 | 2.76 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | 7.17 | 5.05 | 4.86 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 4.61 | 2.40 | 2.04 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 4.81 | 2.35 | 2.04 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | 2.21 | -0.49 | -0.48 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | 2.09 | -0.86 | -0.98 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 2.19 | -0.81 | -0.91 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | 4.68 | 0.81 | 0.21 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | 4.77 | 0.98 | -0.57 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | 3.31 | 0.01 | -0.40 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 3.83 | 0.29 | -0.19 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 5.10 | 1.44 | -0.11 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 4.94 | 0.93 | -0.18 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 4.65 | 0.80 | -0.23 |
| MD | 4.60 | 2.21 | 1.72 | |||||||
| MAD | 4.75 | 2.51 | 2.18 | |||||||
| RMSD | 5.54 | 3.97 | 3.87 | |||||||