Density functional: TPSSh
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 | -1.04 | -1.08 | -1.33 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -2.43 | -3.04 | -3.83 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -2.80 | -2.77 | -2.93 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -3.41 | -3.62 | -4.20 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -2.96 | -2.79 | -2.75 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -4.38 | -5.64 | -6.05 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | -1.58 | -5.49 | -6.40 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | -0.20 | -4.38 | -5.32 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 2.36 | -3.81 | -4.94 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | -2.60 | -2.73 | -2.46 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | -2.82 | -4.68 | -5.16 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | -1.80 | -3.83 | -4.55 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 0.19 | -2.28 | -2.86 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | -0.62 | -2.90 | -3.27 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 0.27 | -2.13 | -2.67 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 1.32 | -1.36 | -1.86 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | -1.02 | -3.90 | -4.12 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | -0.12 | -3.29 | -3.69 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 0.61 | -2.69 | -2.98 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | -0.32 | -4.47 | -5.43 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | -0.80 | -4.85 | -6.65 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | 0.57 | -3.02 | -3.68 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 1.57 | -2.27 | -3.04 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 0.72 | -3.14 | -5.03 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 0.39 | -3.83 | -5.31 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 1.52 | -2.58 | -3.91 |
| MD | -0.74 | -3.33 | -4.02 | |||||||
| MAD | 1.48 | 3.33 | 4.02 | |||||||
| RMSD | 1.87 | 3.51 | 4.24 | |||||||