Density functional: mPWPW91
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 | -3.52 | -3.52 | -3.94 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -4.74 | -5.32 | -6.77 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -4.56 | -4.31 | -4.78 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -7.64 | -7.84 | -8.86 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -4.85 | -4.61 | -4.54 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -7.11 | -8.70 | -9.56 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | -3.89 | -8.85 | -10.43 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | -1.42 | -6.74 | -8.40 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 1.30 | -6.48 | -8.13 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | -6.99 | -7.19 | -6.67 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | -5.25 | -7.72 | -8.59 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | -3.83 | -6.42 | -7.69 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | -1.24 | -4.42 | -5.47 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | -2.51 | -5.46 | -6.21 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | -0.80 | -3.84 | -4.85 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 0.20 | -3.19 | -4.14 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | -2.03 | -5.75 | -6.31 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | -0.84 | -4.89 | -5.71 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 0.34 | -3.79 | -4.47 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | -1.71 | -6.99 | -8.69 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | -2.42 | -7.62 | -10.72 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | -1.04 | -5.56 | -6.86 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | -0.12 | -4.98 | -6.42 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | -0.55 | -5.54 | -8.69 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | -0.78 | -6.27 | -8.74 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | -0.10 | -5.37 | -7.73 |
| MD | -2.54 | -5.82 | -7.05 | |||||||
| MAD | 2.68 | 5.82 | 7.05 | |||||||
| RMSD | 3.52 | 6.02 | 7.31 | |||||||