Density functional: HISS
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 | 5.44 | 5.42 | 5.26 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | 0.94 | 0.62 | 0.12 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | 0.93 | 1.01 | 0.87 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | 0.46 | 0.36 | 0.08 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -2.23 | -2.14 | -2.09 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | 2.40 | 1.73 | 1.52 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | 0.51 | -1.87 | -2.23 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | 1.27 | -1.26 | -1.68 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 3.15 | -0.69 | -1.46 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | 7.81 | 7.72 | 7.87 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | 2.95 | 1.86 | 1.75 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | 2.70 | 1.52 | 1.26 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 3.51 | 2.05 | 1.87 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | 5.05 | 3.71 | 3.61 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 2.64 | 1.22 | 1.02 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 2.88 | 1.28 | 1.08 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | 0.42 | -1.29 | -1.20 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | 0.48 | -1.39 | -1.38 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 0.58 | -1.40 | -1.41 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | 1.26 | -1.25 | -1.68 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | 0.89 | -1.56 | -3.05 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | 0.88 | -1.26 | -1.53 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 1.99 | -0.29 | -0.60 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 2.38 | 0.04 | -1.36 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 2.03 | -0.51 | -1.63 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 2.71 | 0.27 | -0.72 |
| MD | 2.08 | 0.53 | 0.16 | |||||||
| MAD | 2.25 | 1.68 | 1.86 | |||||||
| RMSD | 2.84 | 2.34 | 2.45 | |||||||