Density functional: HSE06
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 | 1.19 | 1.09 | 1.02 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -1.99 | -2.47 | -2.76 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -1.70 | -1.95 | -1.76 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -3.57 | -3.73 | -3.96 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -3.76 | -3.64 | -3.64 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -2.01 | -2.65 | -2.89 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | -2.04 | -4.06 | -4.88 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | -0.43 | -2.56 | -3.46 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 1.70 | -1.59 | -2.96 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | 1.07 | 1.04 | 1.11 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | -1.09 | -1.95 | -2.37 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | -0.75 | -1.77 | -2.28 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 0.75 | -0.48 | -0.98 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | 1.08 | -0.07 | -0.42 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 0.47 | -0.79 | -1.23 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 1.00 | -0.39 | -0.86 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | -0.96 | -2.41 | -2.71 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | -0.57 | -2.20 | -2.60 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | -0.05 | -1.84 | -2.17 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | -0.56 | -2.68 | -3.57 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | -1.09 | -3.18 | -4.63 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | -0.45 | -2.35 | -2.94 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 0.67 | -1.36 | -2.02 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 0.51 | -1.42 | -2.94 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 0.26 | -1.81 | -3.17 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 1.06 | -0.97 | -2.17 |
| MD | -0.43 | -1.78 | -2.36 | |||||||
| MAD | 1.18 | 1.94 | 2.52 | |||||||
| RMSD | 1.48 | 2.19 | 2.76 | |||||||