Density functional: B1P86
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 | 0.72 | 0.65 | 0.45 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -1.82 | -2.48 | -3.08 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -1.56 | -1.61 | -1.67 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -3.33 | -3.56 | -3.99 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -3.27 | -3.09 | -3.08 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -1.80 | -3.10 | -3.27 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | -0.68 | -4.62 | -5.15 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | 0.90 | -3.30 | -3.86 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 3.53 | -2.67 | -3.55 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | 0.09 | -0.02 | 0.19 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | -0.61 | -2.47 | -2.69 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | -0.11 | -2.16 | -2.58 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 1.57 | -0.92 | -1.20 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | 1.87 | -0.44 | -0.53 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 1.37 | -1.07 | -1.34 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 2.07 | -0.63 | -0.87 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | -0.08 | -3.00 | -2.90 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | 0.44 | -2.77 | -2.81 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 0.98 | -2.38 | -2.37 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | 0.76 | -3.41 | -3.98 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | 0.48 | -3.61 | -4.98 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | 0.77 | -2.87 | -3.16 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 1.89 | -2.01 | -2.37 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 1.86 | -2.02 | -3.50 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 1.62 | -2.63 | -3.71 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 2.26 | -1.87 | -2.79 |
| MD | 0.38 | -2.23 | -2.65 | |||||||
| MAD | 1.40 | 2.28 | 2.69 | |||||||
| RMSD | 1.70 | 2.54 | 2.99 | |||||||