Density functional: PBE
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 | -3.12 | -3.18 | -3.37 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -5.35 | -5.84 | -6.51 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -4.87 | -4.91 | -4.98 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -8.43 | -8.60 | -9.15 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -5.54 | -5.43 | -5.38 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -7.65 | -8.53 | -9.08 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | -5.84 | -8.65 | -9.88 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | -3.43 | -6.42 | -7.71 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | -1.09 | -5.58 | -6.98 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | -6.19 | -6.27 | -6.03 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | -6.84 | -8.12 | -8.88 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | -5.43 | -6.86 | -7.80 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | -2.82 | -4.56 | -5.42 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | -4.01 | -5.61 | -6.26 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | -2.28 | -3.99 | -4.76 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | -1.30 | -3.22 | -3.96 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | -3.63 | -5.66 | -6.29 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | -2.43 | -4.67 | -5.48 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | -1.12 | -3.51 | -4.13 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | -3.75 | -6.72 | -8.03 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | -4.61 | -7.50 | -9.43 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | -3.08 | -5.66 | -6.65 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | -2.23 | -4.98 | -6.11 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | -2.64 | -5.37 | -7.38 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | -2.90 | -5.87 | -7.59 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | -2.16 | -5.06 | -6.64 |
| MD | -3.95 | -5.80 | -6.69 | |||||||
| MAD | 3.95 | 5.80 | 6.69 | |||||||
| RMSD | 4.41 | 6.00 | 6.91 | |||||||