Density functional: TPSS1KCIS
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 | -0.88 | -0.85 | -1.35 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -1.65 | -2.15 | -3.83 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -2.15 | -1.88 | -2.44 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -2.67 | -2.86 | -3.92 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -3.09 | -2.84 | -2.73 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -2.74 | -4.40 | -5.27 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | 0.10 | -4.72 | -6.31 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | 1.77 | -3.43 | -5.15 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 4.52 | -2.90 | -4.56 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | -1.38 | -1.58 | -0.94 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | -0.91 | -3.42 | -4.18 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | -0.10 | -2.71 | -3.86 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 1.63 | -1.55 | -2.52 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | 0.94 | -2.02 | -2.74 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 1.42 | -1.59 | -2.56 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 2.31 | -1.02 | -1.98 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | 0.54 | -3.17 | -3.61 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | 1.35 | -2.69 | -3.32 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 1.75 | -2.27 | -2.88 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | 1.72 | -3.44 | -5.20 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | 1.30 | -3.82 | -7.87 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | 2.47 | -1.96 | -3.30 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 3.62 | -1.17 | -2.59 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 2.87 | -2.05 | -5.86 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 2.51 | -2.94 | -5.79 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 3.67 | -1.57 | -4.35 |
| MD | 0.73 | -2.50 | -3.81 | |||||||
| MAD | 1.92 | 2.50 | 3.81 | |||||||
| RMSD | 2.21 | 2.69 | 4.13 | |||||||