Density functional: MPW1B95
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 | 1.63 | 1.64 | 1.48 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -0.92 | -1.18 | -1.58 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -1.68 | -1.53 | -1.73 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -2.01 | -2.10 | -2.34 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -3.91 | -3.77 | -3.80 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -1.03 | -1.89 | -1.77 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | -0.05 | -2.73 | -2.39 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | 0.57 | -2.32 | -1.93 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 2.20 | -2.03 | -1.64 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | 2.81 | 2.69 | 2.85 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | 1.48 | 0.12 | 0.42 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | 1.86 | 0.44 | 0.60 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 3.16 | 1.42 | 1.73 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | 3.48 | 1.86 | 2.24 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 2.51 | 0.85 | 1.11 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 3.03 | 1.20 | 1.49 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | 0.92 | -1.12 | -0.52 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | 1.21 | -1.00 | -0.44 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 1.58 | -0.65 | -0.16 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | 0.57 | -2.30 | -1.93 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | -0.19 | -3.04 | -3.24 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | 1.06 | -1.39 | -1.00 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 2.23 | -0.42 | 0.01 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 1.25 | -1.48 | -1.70 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 1.05 | -1.96 | -1.86 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 2.11 | -0.77 | -0.64 |
| MD | 0.96 | -0.83 | -0.64 | |||||||
| MAD | 1.71 | 1.61 | 1.56 | |||||||
| RMSD | 1.97 | 1.82 | 1.81 | |||||||