Density functional: PBE0
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 | 1.59 | 1.56 | 1.37 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -2.27 | -2.69 | -3.30 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -2.08 | -2.00 | -2.18 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -3.93 | -4.07 | -4.52 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -4.00 | -3.88 | -3.85 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -2.10 | -2.98 | -3.34 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | -2.17 | -5.11 | -5.79 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | -0.72 | -3.85 | -4.56 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 1.86 | -2.84 | -3.64 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | 1.58 | 1.47 | 1.68 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | -1.18 | -2.55 | -2.93 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | -0.83 | -2.31 | -2.88 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 0.67 | -1.16 | -1.61 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | 1.17 | -0.50 | -0.81 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 0.57 | -1.20 | -1.63 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 1.08 | -0.91 | -1.30 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | -1.05 | -3.19 | -3.38 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | -0.68 | -3.02 | -3.35 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | -0.01 | -2.47 | -2.72 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | -0.91 | -4.02 | -4.74 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | -1.50 | -4.52 | -5.87 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | -0.96 | -3.63 | -4.14 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 0.05 | -2.80 | -3.41 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 0.07 | -2.82 | -4.22 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | -0.16 | -3.31 | -4.42 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 0.54 | -2.50 | -3.52 |
| MD | -0.59 | -2.51 | -3.04 | |||||||
| MAD | 1.30 | 2.74 | 3.27 | |||||||
| RMSD | 1.64 | 2.97 | 3.53 | |||||||