Density functional: B98
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 | -0.89 | -0.87 | -1.28 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -0.95 | -1.43 | -2.75 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -0.98 | -0.74 | -1.22 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -2.29 | -2.49 | -3.32 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -1.42 | -1.20 | -1.13 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -1.70 | -3.25 | -3.78 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | 0.78 | -3.58 | -4.59 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | 2.56 | -2.13 | -3.22 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 5.22 | -1.43 | -2.46 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | -6.82 | -7.00 | -6.48 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | -0.65 | -2.94 | -3.38 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | 0.34 | -2.04 | -2.81 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 2.18 | -0.71 | -1.29 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | 1.81 | -0.88 | -1.25 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 2.04 | -0.69 | -1.29 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 3.06 | 0.05 | -0.53 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | 1.03 | -2.33 | -2.44 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | 1.70 | -1.96 | -2.21 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 2.02 | -1.61 | -1.87 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | 2.44 | -2.21 | -3.34 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | 2.26 | -2.36 | -5.27 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | 2.43 | -1.57 | -2.39 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 3.44 | -0.90 | -1.75 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 3.43 | -1.00 | -3.76 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 3.17 | -1.77 | -3.70 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 3.56 | -1.19 | -3.06 |
| MD | 1.07 | -1.86 | -2.71 | |||||||
| MAD | 2.28 | 1.86 | 2.71 | |||||||
| RMSD | 2.68 | 2.28 | 3.04 | |||||||