Density functional: PWPB95
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 | 0.78 | 0.78 | 0.68 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | 0.12 | -0.05 | -0.33 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -0.68 | -0.57 | -0.71 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -0.36 | -0.41 | -0.58 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -1.86 | -1.77 | -1.78 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -0.42 | -0.96 | -0.91 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | 1.03 | -0.72 | -0.53 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | 1.12 | -0.76 | -0.56 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 1.80 | -1.00 | -0.79 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | 0.93 | 0.84 | 0.96 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | 1.51 | 0.64 | 0.81 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | 1.79 | 0.88 | 0.96 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 2.58 | 1.45 | 1.63 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | 2.16 | 1.11 | 1.33 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 2.03 | 0.96 | 1.10 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 2.32 | 1.13 | 1.29 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | 1.28 | -0.04 | 0.33 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | 1.56 | 0.13 | 0.47 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 1.76 | 0.32 | 0.62 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | 1.09 | -0.78 | -0.58 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | 0.73 | -1.13 | -1.38 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | 1.68 | 0.09 | 0.30 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 2.24 | 0.52 | 0.76 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 1.35 | -0.42 | -0.68 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 1.25 | -0.70 | -0.74 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 1.92 | 0.06 | 0.04 |
| MD | 1.14 | -0.02 | 0.07 | |||||||
| MAD | 1.40 | 0.70 | 0.80 | |||||||
| RMSD | 1.54 | 0.82 | 0.90 | |||||||