Density functional: XLYP
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 | -6.81 | -6.79 | -7.55 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -1.19 | -2.05 | -4.51 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -1.44 | -1.11 | -1.94 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -3.31 | -3.81 | -5.38 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -1.59 | -1.34 | -1.05 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -3.61 | -6.06 | -7.56 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | 2.99 | -3.74 | -6.73 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | 6.00 | -1.13 | -4.47 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 9.06 | -0.82 | -3.89 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | -12.05 | -12.25 | -11.27 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | -2.07 | -5.51 | -7.34 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | 0.01 | -3.70 | -5.96 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 2.79 | -1.60 | -3.68 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | 0.43 | -3.49 | -5.31 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 2.61 | -1.51 | -3.51 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 4.21 | -0.29 | -2.29 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | 2.77 | -2.25 | -3.72 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | 4.46 | -1.17 | -2.79 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 4.69 | -0.78 | -2.28 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | 5.98 | -1.12 | -4.52 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | 6.31 | -0.59 | -7.34 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | 7.09 | 1.02 | -1.69 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 8.35 | 1.71 | -1.10 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 7.54 | 0.85 | -5.53 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 7.15 | -0.19 | -5.21 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 7.98 | 1.00 | -4.04 |
| MD | 2.25 | -2.18 | -4.64 | |||||||
| MAD | 4.71 | 2.53 | 4.64 | |||||||
| RMSD | 5.55 | 3.65 | 5.20 | |||||||