Density functional: BPBE
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 | -3.25 | -3.32 | -3.77 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -4.63 | -5.64 | -7.16 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -4.88 | -4.92 | -5.13 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -7.65 | -8.02 | -9.13 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -4.99 | -4.59 | -4.61 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -6.87 | -9.22 | -9.94 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | -2.26 | -9.09 | -10.69 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | 0.14 | -7.17 | -8.82 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 3.31 | -7.31 | -9.12 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | -6.60 | -6.84 | -6.28 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | -3.44 | -6.83 | -7.66 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | -2.11 | -5.76 | -7.02 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 0.29 | -4.15 | -5.11 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | -0.94 | -5.07 | -5.65 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 0.80 | -3.47 | -4.38 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 1.72 | -2.99 | -3.85 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | -0.43 | -5.62 | -5.91 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | 0.69 | -5.00 | -5.59 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 1.85 | -3.97 | -4.40 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | -0.18 | -7.44 | -9.13 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | -0.86 | -8.08 | -11.22 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | 0.34 | -5.97 | -7.12 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 1.22 | -5.63 | -6.87 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 0.96 | -5.86 | -9.23 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 0.75 | -6.78 | -9.33 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 1.35 | -5.90 | -8.27 |
| MD | -1.37 | -5.95 | -7.13 | |||||||
| MAD | 2.40 | 5.95 | 7.13 | |||||||
| RMSD | 3.26 | 6.17 | 7.45 | |||||||