Density functional: RPBE
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 | -3.59 | -3.56 | -4.68 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -3.19 | -4.50 | -7.43 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -4.14 | -3.60 | -5.15 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -5.96 | -7.09 | -9.36 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -4.36 | -4.28 | -3.72 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -5.30 | -8.63 | -10.24 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | 0.28 | -7.92 | -12.28 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | 2.60 | -5.88 | -10.68 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 5.99 | -5.18 | -8.08 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | -6.94 | -6.89 | -5.61 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | -1.53 | -6.08 | -9.58 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | -0.21 | -5.09 | -8.99 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 1.60 | -3.80 | -7.28 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | 0.04 | -4.76 | -7.91 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 2.16 | -2.82 | -5.94 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 3.18 | -2.07 | -5.08 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | 1.69 | -4.38 | -7.45 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | 2.74 | -4.06 | -7.19 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 3.47 | -2.71 | -5.28 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | 2.28 | -6.22 | -11.09 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | 1.81 | -6.41 | -14.48 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | 2.79 | -4.65 | -8.39 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 3.53 | -4.50 | -8.43 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 3.45 | -4.92 | -12.25 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 3.18 | -5.64 | -11.55 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 3.73 | -4.88 | -10.70 |
| MD | 0.36 | -5.02 | -8.42 | |||||||
| MAD | 3.07 | 5.02 | 8.42 | |||||||
| RMSD | 3.51 | 5.25 | 8.83 | |||||||