Density functional: revTPSSh
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 | -0.21 | -0.23 | -0.50 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -2.39 | -2.85 | -3.74 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -2.94 | -2.80 | -3.08 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -2.84 | -2.99 | -3.58 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -2.91 | -2.75 | -2.70 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -5.03 | -6.12 | -6.61 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | -2.36 | -5.90 | -6.79 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | -1.77 | -5.55 | -6.49 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | -0.20 | -5.81 | -6.91 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | -2.09 | -2.23 | -1.92 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | -3.85 | -5.54 | -5.99 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | -2.61 | -4.42 | -5.13 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | -0.63 | -2.85 | -3.42 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | -1.60 | -3.65 | -4.04 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | -0.38 | -2.52 | -3.08 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 0.85 | -1.55 | -2.08 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | -1.99 | -4.59 | -4.82 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | -1.08 | -3.93 | -4.31 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | -0.22 | -3.17 | -3.49 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | -1.92 | -5.67 | -6.63 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | -2.43 | -6.10 | -8.11 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | -0.91 | -4.12 | -4.83 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | -0.26 | -3.70 | -4.50 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | -1.03 | -4.55 | -6.56 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | -1.32 | -5.17 | -6.76 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | -0.10 | -3.79 | -5.27 |
| MD | -1.62 | -3.94 | -4.67 | |||||||
| MAD | 1.69 | 3.94 | 4.67 | |||||||
| RMSD | 2.09 | 4.22 | 5.02 | |||||||