Density functional: MPWKCIS1K
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 | 4.02 | 4.03 | 3.63 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | 0.84 | 0.39 | -1.00 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | 0.33 | 0.57 | 0.12 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -0.30 | -0.45 | -1.32 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -3.11 | -2.89 | -2.81 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | 3.12 | 1.74 | 1.00 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | 3.24 | -1.03 | -2.35 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | 4.46 | -0.13 | -1.54 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 7.67 | 0.96 | -0.55 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | 6.59 | 6.40 | 6.89 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | 5.34 | 3.18 | 2.58 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | 4.97 | 2.71 | 1.76 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 5.54 | 2.77 | 1.98 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | 6.83 | 4.27 | 3.70 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 4.69 | 2.06 | 1.26 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 4.89 | 1.97 | 1.17 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | 3.46 | 0.23 | -0.10 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | 3.30 | -0.21 | -0.73 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 3.14 | -0.41 | -0.92 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | 4.45 | -0.11 | -1.55 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | 4.18 | -0.34 | -3.56 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | 3.80 | -0.10 | -1.19 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 5.02 | 0.80 | -0.36 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 5.53 | 1.20 | -1.89 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 5.31 | 0.54 | -1.85 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 5.89 | 1.32 | -0.98 |
| MD | 3.97 | 1.13 | 0.05 | |||||||
| MAD | 4.23 | 1.57 | 1.80 | |||||||
| RMSD | 4.59 | 2.21 | 2.29 | |||||||