Density functional: B3LYP
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 | -2.28 | -2.31 | -2.70 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | 0.41 | -0.25 | -1.61 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | 0.20 | 0.35 | 0.00 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -0.82 | -1.06 | -2.06 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -1.21 | -1.00 | -0.91 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | 0.20 | -1.36 | -2.28 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | 4.12 | -0.71 | -2.57 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | 6.35 | 1.19 | -0.76 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 9.43 | 1.86 | -0.18 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | -4.59 | -4.77 | -4.28 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | 1.34 | -1.00 | -2.08 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | 2.52 | 0.00 | -1.45 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 4.54 | 1.47 | 0.21 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | 3.74 | 0.90 | -0.05 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 3.90 | 0.93 | -0.24 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 5.05 | 1.75 | 0.63 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | 3.45 | -0.14 | -0.96 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | 4.47 | 0.54 | -0.56 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 4.43 | 0.39 | -0.50 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | 6.43 | 1.30 | -0.68 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | 6.72 | 1.70 | -1.54 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | 6.90 | 2.49 | 0.97 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 8.30 | 3.57 | 1.87 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 7.85 | 3.05 | -0.27 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 7.45 | 2.18 | -0.53 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 8.32 | 3.23 | 0.67 |
| MD | 3.74 | 0.55 | -0.84 | |||||||
| MAD | 4.42 | 1.52 | 1.18 | |||||||
| RMSD | 5.19 | 1.90 | 1.55 | |||||||