Density functional: O3LYP
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 | 0.28 | 0.29 | -0.13 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -3.13 | -3.64 | -5.05 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -3.66 | -3.42 | -3.86 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -6.04 | -6.21 | -7.07 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -5.39 | -5.17 | -5.08 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -3.72 | -5.17 | -5.91 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | -1.96 | -6.51 | -7.80 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | -0.22 | -5.09 | -6.49 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 2.88 | -4.27 | -5.90 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | -0.87 | -1.06 | -0.58 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | -2.63 | -4.90 | -5.47 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | -1.64 | -4.02 | -4.94 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 0.80 | -2.12 | -2.88 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | 0.44 | -2.27 | -2.81 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 0.93 | -1.85 | -2.64 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 1.75 | -1.35 | -2.13 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | -0.70 | -4.12 | -4.38 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | 0.26 | -3.46 | -3.91 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 1.46 | -2.31 | -2.78 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | -0.45 | -5.29 | -6.72 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | -1.09 | -5.87 | -9.25 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | -0.41 | -4.55 | -5.62 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 0.84 | -3.62 | -4.76 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 0.98 | -3.60 | -6.85 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 0.64 | -4.40 | -6.93 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 1.34 | -3.49 | -5.89 |
| MD | -0.74 | -3.75 | -4.84 | |||||||
| MAD | 1.71 | 3.77 | 4.84 | |||||||
| RMSD | 2.30 | 4.09 | 5.29 | |||||||