Density functional: BMK
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 | 5.36 | 5.39 | 5.06 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | 1.10 | 0.57 | -0.32 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | 1.02 | 1.29 | 0.89 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | 0.90 | 0.69 | 0.17 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -0.79 | -0.54 | -0.57 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | 1.55 | -0.18 | -0.05 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | 3.23 | -1.75 | -1.32 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | 4.12 | -1.24 | -0.76 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 6.02 | -1.60 | -1.12 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | -4.54 | -4.75 | -4.38 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | 2.09 | -0.51 | -0.05 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | 3.30 | 0.60 | 0.78 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 5.46 | 2.17 | 2.63 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | 5.87 | 2.81 | 3.40 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 4.88 | 1.77 | 2.12 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 5.97 | 2.54 | 2.95 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | 2.85 | -0.98 | 0.02 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | 3.31 | -0.86 | 0.07 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 3.42 | -0.72 | 0.08 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | 4.00 | -1.31 | -0.87 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | 3.61 | -1.67 | -2.49 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | 3.64 | -0.93 | -0.40 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 4.85 | -0.10 | 0.50 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 4.66 | -0.40 | -1.23 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 4.58 | -1.05 | -1.20 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 4.25 | -1.15 | -1.23 |
| MD | 3.26 | -0.07 | 0.10 | |||||||
| MAD | 3.67 | 1.44 | 1.33 | |||||||
| RMSD | 4.00 | 1.91 | 1.90 | |||||||