Density functional: BP86
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 | -3.98 | -4.05 | -4.38 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -4.80 | -5.67 | -6.72 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -4.41 | -4.46 | -4.60 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -7.73 | -8.05 | -8.80 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -4.73 | -4.44 | -4.44 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -7.15 | -9.04 | -9.44 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | -3.61 | -9.14 | -10.01 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | -1.05 | -6.96 | -7.86 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 1.60 | -7.04 | -8.10 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | -7.77 | -7.95 | -7.55 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | -5.47 | -8.17 | -8.58 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | -3.95 | -6.88 | -7.60 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | -1.22 | -4.78 | -5.27 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | -2.58 | -5.89 | -6.11 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | -0.78 | -4.23 | -4.69 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 0.34 | -3.47 | -3.89 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | -1.95 | -6.12 | -6.05 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | -0.65 | -5.22 | -5.35 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 0.52 | -4.19 | -4.22 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | -1.30 | -7.18 | -8.11 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | -1.85 | -7.65 | -9.86 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | -0.63 | -5.75 | -6.29 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 0.30 | -5.22 | -5.83 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | -0.08 | -5.58 | -7.94 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | -0.37 | -6.42 | -8.13 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 0.34 | -5.52 | -7.05 |
| MD | -2.42 | -6.12 | -6.80 | |||||||
| MAD | 2.66 | 6.12 | 6.80 | |||||||
| RMSD | 3.58 | 6.31 | 7.04 | |||||||