Density functional: B1LYP
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 | -1.68 | -1.67 | -2.15 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | 1.42 | 0.84 | -0.81 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | 1.12 | 1.38 | 0.89 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | 0.61 | 0.41 | -0.65 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -0.52 | -0.29 | -0.17 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | 1.61 | 0.02 | -1.01 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | 5.61 | 0.65 | -1.29 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | 7.64 | 2.32 | 0.24 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 10.74 | 2.96 | 0.62 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | -3.51 | -3.72 | -3.16 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | 2.72 | 0.25 | -0.73 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | 3.79 | 1.19 | -0.21 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 5.61 | 2.43 | 1.20 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | 4.97 | 2.02 | 1.08 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 4.79 | 1.76 | 0.55 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 5.99 | 2.60 | 1.40 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | 4.45 | 0.73 | 0.02 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | 5.40 | 1.34 | 0.37 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 5.13 | 1.01 | 0.10 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | 7.74 | 2.47 | 0.35 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | 8.21 | 3.01 | -1.05 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | 8.11 | 3.59 | 1.95 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 9.55 | 4.69 | 2.92 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 9.17 | 4.18 | 0.19 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 8.80 | 3.31 | 0.08 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 9.59 | 4.32 | 1.24 |
| MD | 4.89 | 1.61 | 0.08 | |||||||
| MAD | 5.33 | 2.04 | 0.94 | |||||||
| RMSD | 6.13 | 2.45 | 1.24 | |||||||