Density functional: BLYP
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 | 3.03 | 3.03 | 2.70 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | 4.72 | 4.27 | 3.15 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | 4.33 | 4.52 | 4.16 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | 5.22 | 5.07 | 4.28 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | 1.20 | 1.37 | 1.44 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | 7.35 | 6.16 | 5.46 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | 8.46 | 4.65 | 3.36 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | 9.52 | 5.43 | 4.08 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 12.62 | 6.59 | 5.25 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | 4.34 | 4.18 | 4.58 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | 7.27 | 5.41 | 4.69 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | 7.48 | 5.51 | 4.48 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 8.39 | 5.96 | 5.10 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | 9.21 | 6.97 | 6.33 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 6.88 | 4.56 | 3.73 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 7.85 | 5.26 | 4.47 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | 6.26 | 3.42 | 2.92 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | 6.46 | 3.36 | 2.65 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 5.44 | 2.27 | 1.68 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | 9.80 | 5.74 | 4.36 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | 10.52 | 6.54 | 4.07 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | 9.39 | 5.93 | 4.86 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 10.82 | 7.09 | 5.91 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 11.11 | 7.29 | 4.79 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 10.74 | 6.55 | 4.57 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 11.43 | 7.41 | 5.51 |
| MD | 7.69 | 5.17 | 4.18 | |||||||
| MAD | 7.69 | 5.17 | 4.18 | |||||||
| RMSD | 8.18 | 5.40 | 4.34 | |||||||