Density functional: τHCTHhyb
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 | -1.35 | -1.33 | -1.73 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -2.52 | -2.93 | -4.28 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -2.04 | -1.82 | -2.26 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -3.92 | -4.05 | -4.89 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -2.54 | -2.34 | -2.25 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -3.47 | -4.76 | -5.50 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | -1.51 | -5.48 | -6.80 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | 0.58 | -3.68 | -5.11 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 2.88 | -3.35 | -4.85 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | -6.46 | -6.63 | -6.15 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | -2.66 | -4.67 | -5.28 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | -1.69 | -3.79 | -4.73 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 0.42 | -2.15 | -2.96 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | -0.11 | -2.50 | -3.09 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 0.38 | -2.06 | -2.87 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 1.37 | -1.34 | -2.16 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | -0.66 | -3.66 | -4.02 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | 0.05 | -3.21 | -3.75 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 0.57 | -2.72 | -3.25 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | 0.48 | -3.75 | -5.21 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | 0.21 | -3.98 | -7.29 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | 0.80 | -2.82 | -3.93 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 1.84 | -2.07 | -3.25 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 1.65 | -2.37 | -5.51 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 1.32 | -3.10 | -5.53 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 1.91 | -2.34 | -4.67 |
| MD | -0.56 | -3.19 | -4.28 | |||||||
| MAD | 1.67 | 3.19 | 4.28 | |||||||
| RMSD | 2.18 | 3.42 | 4.52 | |||||||