Density functional: HSE03
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 | 1.37 | 1.37 | 1.14 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -1.87 | -2.19 | -2.95 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -1.50 | -1.36 | -1.59 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -3.32 | -3.41 | -3.85 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -3.58 | -3.45 | -3.40 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -1.80 | -2.63 | -2.99 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | -1.97 | -4.75 | -5.37 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | -0.28 | -3.25 | -3.94 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 1.91 | -2.54 | -3.53 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | 1.32 | 1.20 | 1.44 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | -1.07 | -2.40 | -2.63 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | -0.71 | -2.11 | -2.55 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 0.80 | -0.94 | -1.29 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | 1.13 | -0.48 | -0.70 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 0.49 | -1.18 | -1.56 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 1.03 | -0.85 | -1.23 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | -0.95 | -2.99 | -3.03 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | -0.55 | -2.77 | -2.91 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | -0.07 | -2.37 | -2.54 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | -0.38 | -3.33 | -4.04 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | -0.89 | -3.78 | -5.73 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | -0.30 | -2.81 | -3.32 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 0.84 | -1.85 | -2.40 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 0.74 | -2.03 | -3.87 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 0.46 | -2.56 | -4.02 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 1.29 | -1.61 | -2.95 |
| MD | -0.30 | -2.12 | -2.68 | |||||||
| MAD | 1.18 | 2.32 | 2.88 | |||||||
| RMSD | 1.44 | 2.52 | 3.14 | |||||||