Density functional: PBE1KCIS
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 | 0.57 | 0.59 | 0.23 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -1.84 | -2.29 | -3.40 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -1.97 | -1.75 | -2.15 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -4.06 | -4.24 | -4.92 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -4.64 | -4.43 | -4.39 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -1.34 | -2.79 | -3.12 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | -0.43 | -4.53 | -5.15 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | 1.58 | -2.83 | -3.50 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 4.36 | -1.88 | -2.60 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | 1.01 | 0.84 | 1.28 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | 0.35 | -1.80 | -1.97 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | 0.74 | -1.49 | -1.97 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 2.12 | -0.60 | -0.89 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | 2.21 | -0.32 | -0.44 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 1.79 | -0.77 | -1.11 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 2.25 | -0.58 | -0.90 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | 0.76 | -2.41 | -2.25 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | 1.23 | -2.22 | -2.17 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 1.62 | -1.79 | -1.81 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | 1.45 | -2.93 | -3.64 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | 0.89 | -3.45 | -5.74 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | 1.44 | -2.32 | -2.79 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 2.63 | -1.45 | -1.92 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 2.63 | -1.55 | -3.71 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 2.37 | -2.27 | -3.72 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 3.10 | -1.36 | -2.74 |
| MD | 0.80 | -1.95 | -2.52 | |||||||
| MAD | 1.90 | 2.06 | 2.63 | |||||||
| RMSD | 2.21 | 2.36 | 2.99 | |||||||