Density functional: MPWB1K
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 | 4.10 | 4.12 | 3.96 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | 0.79 | 0.55 | 0.13 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -0.06 | 0.08 | -0.11 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | 0.43 | 0.35 | 0.11 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -3.06 | -2.93 | -2.95 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | 1.86 | 1.04 | 1.13 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | 1.63 | -0.88 | -0.68 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | 1.70 | -1.01 | -0.78 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 3.36 | -0.58 | -0.45 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | 6.91 | 6.80 | 6.96 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | 4.14 | 2.86 | 3.11 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | 4.02 | 2.68 | 2.78 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 4.80 | 3.16 | 3.39 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | 5.91 | 4.38 | 4.68 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 3.78 | 2.23 | 2.40 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 4.16 | 2.44 | 2.64 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | 2.08 | 0.17 | 0.67 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | 1.98 | -0.10 | 0.35 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 1.95 | -0.14 | 0.24 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | 1.77 | -0.91 | -0.70 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | 1.17 | -1.50 | -1.88 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | 1.89 | -0.40 | -0.14 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 3.08 | 0.59 | 0.89 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 2.39 | -0.17 | -0.56 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 2.22 | -0.61 | -0.69 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 3.20 | 0.49 | 0.46 |
| MD | 2.55 | 0.87 | 0.96 | |||||||
| MAD | 2.79 | 1.58 | 1.65 | |||||||
| RMSD | 3.21 | 2.28 | 2.36 | |||||||