Density functional: revPBE
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 | -3.42 | -3.39 | -3.99 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -3.54 | -4.55 | -6.33 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -4.38 | -3.94 | -4.62 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -6.40 | -7.04 | -8.33 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -4.59 | -4.33 | -4.21 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -5.64 | -8.53 | -9.20 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | -0.10 | -7.87 | -9.53 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | 2.25 | -5.96 | -7.71 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 5.65 | -5.64 | -7.13 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | -6.67 | -6.88 | -6.18 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | -1.68 | -5.71 | -6.80 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | -0.39 | -4.73 | -6.22 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 1.54 | -3.55 | -4.71 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | 0.07 | -4.48 | -5.39 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 2.08 | -2.68 | -3.79 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 3.05 | -2.12 | -3.13 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | 1.42 | -4.39 | -4.99 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | 2.47 | -4.03 | -4.83 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 3.30 | -2.95 | -3.62 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | 1.92 | -6.26 | -8.05 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | 1.40 | -6.56 | -9.76 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | 2.42 | -4.61 | -5.92 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 3.20 | -4.46 | -5.88 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 3.08 | -4.70 | -7.99 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 2.84 | -5.65 | -8.06 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 3.39 | -4.71 | -7.09 |
| MD | 0.13 | -4.99 | -6.29 | |||||||
| MAD | 2.96 | 4.99 | 6.29 | |||||||
| RMSD | 3.44 | 5.22 | 6.56 | |||||||