Density functional: PW91
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(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | Cyclobutene | TS1 | -1 | 1 | 35.3 | -3.50 | -3.64 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -5.28 | -5.93 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -4.63 | -4.69 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -8.20 | -8.56 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -5.08 | -4.98 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -7.74 | -8.51 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | -6.20 | -8.74 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | -3.76 | -6.44 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | -1.59 | -5.62 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | -7.00 | -6.97 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | -7.45 | -8.61 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | -5.96 | -7.35 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | -3.17 | -4.74 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | -4.42 | -5.76 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | -2.73 | -4.26 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | -1.71 | -3.37 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | -4.11 | -5.72 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | -2.88 | -4.75 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | -1.57 | -3.50 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | -4.04 | -6.71 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | -4.88 | -7.80 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | -3.31 | -5.52 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | -2.41 | -4.82 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | -2.91 | -5.78 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | -3.16 | -6.03 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | -2.40 | -5.12 |
| MD | -4.23 | -5.92 | |||||||
| MAD | 4.23 | 5.92 | |||||||
| RMSD | 4.63 | 6.12 | |||||||