Density functional: M052X
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) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | Cyclobutene | TS1 | -1 | 1 | 35.3 | -0.27 | -0.29 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -0.96 | -1.01 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | 0.88 | 0.90 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -0.41 | -0.39 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -2.42 | -2.41 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -1.79 | -1.78 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | -2.74 | -3.14 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | -2.22 | -2.63 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 0.24 | -0.58 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | 1.12 | 1.10 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | 0.72 | 0.63 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | 0.67 | 0.55 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 1.04 | 0.87 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | 3.05 | 2.90 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 0.65 | 0.46 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 0.45 | 0.22 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | -1.32 | -1.53 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | -1.91 | -2.14 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | -1.80 | -2.11 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | -2.30 | -2.70 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | -2.36 | -2.74 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | -1.68 | -2.01 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | -0.29 | -0.62 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | -1.31 | -1.67 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | -1.57 | -1.92 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | -0.53 | -0.85 |
| MD | -0.66 | -0.88 | |||||||
| MAD | 1.33 | 1.47 | |||||||
| RMSD | 1.56 | 1.72 | |||||||