Density functional: τHCTH
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 | -3.32 | -3.31 | -4.07 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -3.07 | -3.92 | -6.33 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -3.51 | -3.17 | -4.07 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -5.15 | -5.68 | -7.18 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -4.24 | -4.02 | -3.69 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -4.37 | -6.77 | -8.22 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | -0.41 | -6.91 | -9.78 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | 2.47 | -4.39 | -7.66 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 5.99 | -3.47 | -6.35 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | -4.15 | -4.32 | -3.34 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | -1.10 | -4.43 | -6.22 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | -0.47 | -4.08 | -6.26 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 1.30 | -2.94 | -4.97 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | 0.21 | -3.56 | -5.37 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 1.35 | -2.63 | -4.58 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 2.12 | -2.21 | -4.18 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | 1.13 | -3.71 | -5.16 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | 1.87 | -3.56 | -5.11 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 2.23 | -3.01 | -4.47 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | 2.43 | -4.41 | -7.73 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | 2.25 | -4.39 | -11.25 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | 3.10 | -2.76 | -5.40 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 4.32 | -2.08 | -4.82 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 4.15 | -2.32 | -8.65 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 3.58 | -3.49 | -8.44 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 4.63 | -2.09 | -7.07 |
| MD | 0.51 | -3.76 | -6.17 | |||||||
| MAD | 2.80 | 3.76 | 6.17 | |||||||
| RMSD | 3.20 | 3.95 | 6.47 | |||||||