Density functional: X3LYP
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 | -1.97 | -2.01 | -2.35 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | 0.43 | -0.17 | -1.39 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | 0.41 | 0.37 | 0.22 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -0.73 | -0.95 | -1.75 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -1.21 | -0.95 | -0.93 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | 0.26 | -1.17 | -1.87 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | 3.43 | -0.79 | -2.28 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | 5.55 | 1.04 | -0.57 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 8.39 | 1.87 | -0.03 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | -4.01 | -4.15 | -3.73 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | 0.70 | -1.32 | -2.14 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | 1.85 | -0.38 | -1.44 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 3.94 | 1.22 | 0.29 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | 3.24 | 0.76 | 0.04 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 3.24 | 0.64 | -0.27 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 4.42 | 1.53 | 0.63 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | 2.72 | -0.44 | -0.95 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | 3.74 | 0.21 | -0.43 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 3.72 | 0.13 | -0.45 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | 5.61 | 1.13 | -0.50 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | 5.90 | 1.48 | -1.67 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | 6.07 | 2.23 | 0.99 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 7.51 | 3.28 | 2.02 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 7.02 | 2.88 | -0.32 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 6.66 | 2.09 | -0.49 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 7.48 | 3.16 | 0.64 |
| MD | 3.24 | 0.45 | -0.72 | |||||||
| MAD | 3.85 | 1.40 | 1.09 | |||||||
| RMSD | 4.55 | 1.74 | 1.41 | |||||||