Density functional: OPBE
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 | 1.29 | 1.32 | 0.21 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -4.48 | -6.61 | -9.48 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -7.32 | -6.56 | -7.68 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -8.45 | -10.23 | -12.36 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -7.69 | -7.51 | -7.11 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -5.50 | -10.63 | -11.93 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | 1.06 | -11.72 | -15.56 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | 2.35 | -10.93 | -15.11 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 7.29 | -10.28 | -13.62 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | 0.13 | 0.36 | 1.26 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | 2.05 | -5.26 | -7.68 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | 2.64 | -5.06 | -8.20 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 3.92 | -4.57 | -7.37 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | 3.29 | -4.40 | -6.64 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 5.11 | -2.74 | -5.31 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 5.55 | -2.69 | -5.24 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | 3.56 | -6.04 | -8.05 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | 4.14 | -6.47 | -8.93 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 5.68 | -4.00 | -6.21 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | 1.76 | -11.56 | -15.77 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | 0.52 | -12.50 | -19.00 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | 1.20 | -10.50 | -13.48 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 1.75 | -10.85 | -14.17 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 2.86 | -10.42 | -16.66 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 2.65 | -11.26 | -16.34 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 2.91 | -10.78 | -15.53 |
| MD | 1.09 | -7.38 | -10.23 | |||||||
| MAD | 3.66 | 7.51 | 10.34 | |||||||
| RMSD | 4.31 | 8.31 | 11.42 | |||||||