Density functional: TPSS
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 | -2.94 | -3.01 | -3.25 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -3.52 | -4.20 | -5.02 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -3.84 | -3.92 | -3.99 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -4.95 | -5.19 | -5.83 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -3.37 | -3.17 | -3.15 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -6.58 | -7.91 | -8.41 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | -2.90 | -6.90 | -8.05 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | -1.22 | -5.49 | -6.69 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 1.26 | -5.04 | -6.38 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | -5.70 | -5.82 | -5.52 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | -5.01 | -6.91 | -7.56 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | -3.58 | -5.68 | -6.57 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | -1.16 | -3.70 | -4.45 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | -2.67 | -5.02 | -5.52 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | -0.82 | -3.31 | -3.98 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 0.42 | -2.33 | -2.98 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | -2.01 | -4.98 | -5.36 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | -0.80 | -4.07 | -4.65 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 0.18 | -3.24 | -3.66 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | -1.38 | -5.63 | -6.85 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | -1.97 | -6.14 | -8.20 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | -0.17 | -3.88 | -4.72 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 0.76 | -3.22 | -4.18 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | -0.31 | -4.26 | -6.44 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | -0.65 | -4.97 | -6.72 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 0.53 | -3.67 | -5.26 |
| MD | -2.02 | -4.68 | -5.51 | |||||||
| MAD | 2.26 | 4.68 | 5.51 | |||||||
| RMSD | 2.90 | 4.87 | 5.73 | |||||||