Density functional: PBEh1PBE
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 | 1.42 | 1.41 | 1.19 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -2.01 | -2.36 | -3.07 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -1.66 | -1.52 | -1.75 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -3.52 | -3.63 | -4.03 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -3.77 | -3.64 | -3.60 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -1.76 | -2.63 | -2.92 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | -1.88 | -4.78 | -5.26 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | -0.28 | -3.38 | -3.92 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 2.02 | -2.62 | -3.49 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | 1.62 | 1.50 | 1.73 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | -0.89 | -2.27 | -2.41 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | -0.57 | -2.04 | -2.38 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 0.90 | -0.92 | -1.16 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | 1.28 | -0.39 | -0.52 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 0.60 | -1.14 | -1.42 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 1.12 | -0.84 | -1.12 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | -0.85 | -2.98 | -2.89 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | -0.50 | -2.82 | -2.82 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 0.02 | -2.39 | -2.43 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | -0.41 | -3.48 | -4.04 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | -0.94 | -3.95 | -5.81 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | -0.37 | -2.99 | -3.37 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 0.73 | -2.07 | -2.48 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 0.62 | -2.27 | -4.01 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 0.39 | -2.76 | -4.12 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 1.15 | -1.87 | -3.10 |
| MD | -0.29 | -2.19 | -2.66 | |||||||
| MAD | 1.20 | 2.41 | 2.89 | |||||||
| RMSD | 1.50 | 2.62 | 3.15 | |||||||