Density functional: mPW1PW91
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 | 1.26 | 1.24 | 0.92 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -1.72 | -2.28 | -3.33 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -1.72 | -1.57 | -1.88 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -3.14 | -3.33 | -4.05 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -3.37 | -3.18 | -3.12 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -1.60 | -2.93 | -3.52 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | -0.53 | -4.71 | -5.84 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | 0.96 | -3.51 | -4.70 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 3.80 | -2.79 | -4.14 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | 0.94 | 0.78 | 1.15 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | 0.10 | -1.92 | -2.52 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | 0.48 | -1.68 | -2.58 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 1.97 | -0.68 | -1.41 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | 2.38 | -0.06 | -0.58 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 1.76 | -0.79 | -1.50 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 2.33 | -0.52 | -1.19 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | 0.26 | -2.83 | -3.16 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | 0.67 | -2.72 | -3.25 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 1.20 | -2.30 | -2.73 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | 0.81 | -3.62 | -4.84 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | 0.37 | -3.97 | -6.33 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | 0.78 | -3.02 | -3.92 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 1.86 | -2.22 | -3.23 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 1.84 | -2.32 | -4.72 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 1.62 | -2.94 | -4.83 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 2.27 | -2.13 | -3.89 |
| MD | 0.60 | -2.15 | -3.05 | |||||||
| MAD | 1.53 | 2.31 | 3.21 | |||||||
| RMSD | 1.80 | 2.57 | 3.54 | |||||||