Density functional: B3PW91
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 | 0.17 | 0.11 | -0.26 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -1.85 | -2.68 | -3.94 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -2.05 | -2.03 | -2.25 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -3.54 | -3.85 | -4.77 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -3.41 | -3.15 | -3.10 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -2.09 | -3.93 | -4.62 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | 0.47 | -5.00 | -6.48 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | 2.25 | -3.60 | -5.15 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 5.33 | -3.20 | -4.89 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | -0.82 | -1.01 | -0.55 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | 0.49 | -2.18 | -2.99 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | 1.07 | -1.82 | -2.99 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 2.74 | -0.77 | -1.72 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | 2.73 | -0.52 | -1.15 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 2.55 | -0.84 | -1.72 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 3.20 | -0.57 | -1.40 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | 1.24 | -2.86 | -3.29 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | 1.82 | -2.68 | -3.37 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 2.35 | -2.29 | -2.81 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | 2.10 | -3.70 | -5.28 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | 1.73 | -3.98 | -6.83 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | 2.21 | -2.83 | -3.94 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 3.34 | -2.08 | -3.33 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 3.22 | -2.21 | -5.19 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 2.98 | -3.00 | -5.33 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 3.66 | -2.14 | -4.28 |
| MD | 1.23 | -2.42 | -3.53 | |||||||
| MAD | 2.28 | 2.42 | 3.53 | |||||||
| RMSD | 2.56 | 2.71 | 3.92 | |||||||