Density functional: HCTH
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 | -1.47 | -1.43 | -2.53 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -0.91 | -1.61 | -5.10 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -2.82 | -2.48 | -4.09 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -3.80 | -4.08 | -6.98 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -5.26 | -4.94 | -4.51 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -1.42 | -3.67 | -6.24 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | 3.99 | -2.35 | -8.04 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | 6.46 | -0.35 | -6.33 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 9.93 | 0.29 | -3.34 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | -0.94 | -1.21 | 0.46 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | 3.41 | 0.09 | -4.26 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | 3.97 | 0.53 | -4.41 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 5.21 | 1.01 | -3.34 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | 3.71 | -0.20 | -3.96 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 4.99 | 1.03 | -2.83 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 5.59 | 1.23 | -2.39 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | 5.34 | 0.45 | -3.41 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | 6.01 | 0.69 | -3.42 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 6.02 | 0.75 | -2.34 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | 6.40 | -0.36 | -6.48 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | 6.18 | -0.52 | -10.06 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | 6.96 | 1.15 | -3.80 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 8.38 | 2.09 | -3.12 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 8.39 | 1.95 | -6.88 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 7.74 | 0.57 | -6.56 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 8.88 | 1.99 | -5.06 |
| MD | 3.88 | -0.36 | -4.58 | |||||||
| MAD | 5.16 | 1.42 | 4.61 | |||||||
| RMSD | 5.70 | 1.88 | 5.05 | |||||||