Density functional: mPWLYP
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 | -6.52 | -6.56 | -6.78 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -1.97 | -2.52 | -3.25 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -1.85 | -1.82 | -1.98 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -4.30 | -4.49 | -5.04 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -2.17 | -2.03 | -1.98 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -4.47 | -5.60 | -6.02 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | 0.64 | -2.91 | -3.85 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | 3.61 | -0.18 | -1.16 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 6.34 | 0.72 | -0.45 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | -11.59 | -11.71 | -11.45 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | -4.12 | -5.79 | -6.30 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | -2.01 | -3.84 | -4.58 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 1.00 | -1.23 | -1.84 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | -1.21 | -3.26 | -3.67 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 0.88 | -1.29 | -1.86 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 2.48 | 0.05 | -0.48 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | 0.75 | -1.86 | -2.16 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | 2.46 | -0.40 | -0.88 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 2.93 | -0.07 | -0.43 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | 3.55 | -0.21 | -1.20 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | 3.71 | 0.05 | -1.67 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | 4.66 | 1.41 | 0.71 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 5.93 | 2.45 | 1.63 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 5.08 | 1.58 | -0.21 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 4.70 | 0.88 | -0.56 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 5.54 | 1.83 | 0.53 |
| MD | 0.54 | -1.80 | -2.50 | |||||||
| MAD | 3.63 | 2.49 | 2.72 | |||||||
| RMSD | 4.33 | 3.59 | 3.76 | |||||||