Density functional: B97-1
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 | -0.59 | -0.57 | -0.89 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -1.36 | -1.77 | -2.77 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -1.25 | -1.05 | -1.42 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -2.71 | -2.87 | -3.50 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -1.89 | -1.70 | -1.66 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -2.15 | -3.48 | -3.77 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | -0.23 | -3.99 | -4.55 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | 1.56 | -2.48 | -3.08 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 3.96 | -1.75 | -2.35 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | -6.05 | -6.21 | -5.81 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | -1.39 | -3.36 | -3.54 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | -0.41 | -2.45 | -2.90 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 1.36 | -1.13 | -1.41 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | 0.96 | -1.36 | -1.47 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 1.31 | -1.04 | -1.35 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 2.30 | -0.29 | -0.57 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | 0.27 | -2.62 | -2.50 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | 0.95 | -2.20 | -2.18 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 1.33 | -1.80 | -1.82 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | 1.40 | -2.61 | -3.24 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | 1.09 | -2.88 | -4.84 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | 1.40 | -2.04 | -2.46 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 2.33 | -1.40 | -1.82 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 2.35 | -1.46 | -3.34 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 2.10 | -2.15 | -3.38 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 2.50 | -1.58 | -2.76 |
| MD | 0.35 | -2.16 | -2.67 | |||||||
| MAD | 1.74 | 2.16 | 2.67 | |||||||
| RMSD | 2.11 | 2.47 | 2.94 | |||||||