Density functional: OLYP
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 | -2.04 | -2.10 | -3.22 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -1.44 | -3.95 | -6.60 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -4.11 | -3.37 | -4.55 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -4.59 | -6.82 | -8.85 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -4.68 | -4.54 | -4.12 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -2.66 | -7.90 | -9.12 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | 5.85 | -7.11 | -10.90 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | 7.83 | -5.57 | -9.71 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 12.50 | -4.83 | -7.72 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | -4.80 | -4.16 | -3.50 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | 3.32 | -4.50 | -6.90 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | 4.61 | -3.55 | -6.65 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 6.32 | -2.41 | -5.22 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | 4.66 | -3.29 | -5.52 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 6.80 | -1.23 | -3.76 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 7.86 | -0.44 | -2.98 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | 6.51 | -3.31 | -5.38 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | 7.60 | -3.16 | -5.66 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 8.28 | -1.33 | -3.55 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | 7.53 | -5.94 | -10.10 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | 7.30 | -6.00 | -12.43 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | 7.56 | -4.37 | -7.21 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 8.53 | -4.28 | -7.43 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 9.12 | -4.66 | -10.62 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 8.72 | -5.33 | -10.33 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 9.21 | -4.77 | -9.37 |
| MD | 4.45 | -4.19 | -6.98 | |||||||
| MAD | 6.32 | 4.19 | 6.98 | |||||||
| RMSD | 6.80 | 4.55 | 7.48 | |||||||