Density functional: TPSS0
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 | 1.80 | 1.76 | 1.48 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -0.72 | -1.28 | -2.26 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -1.15 | -1.08 | -1.31 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -1.06 | -1.26 | -1.99 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -2.31 | -2.14 | -2.08 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -1.07 | -2.28 | -2.94 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | 0.37 | -3.44 | -4.77 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | 1.27 | -2.80 | -4.19 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 3.95 | -2.08 | -3.50 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | 2.03 | 1.89 | 2.25 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | 0.41 | -1.40 | -2.19 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | 0.82 | -1.14 | -2.20 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 2.20 | -0.21 | -1.12 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | 2.39 | 0.18 | -0.49 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 1.89 | -0.45 | -1.28 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 2.68 | 0.07 | -0.72 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | 0.45 | -2.35 | -2.92 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | 0.88 | -2.20 | -2.98 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 1.22 | -1.99 | -2.59 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | 1.22 | -2.82 | -4.24 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | 0.90 | -3.04 | -5.41 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | 1.59 | -1.90 | -2.96 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 2.65 | -1.08 | -2.29 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 2.20 | -1.57 | -4.00 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 1.91 | -2.22 | -4.20 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 2.90 | -1.09 | -2.94 |
| MD | 1.13 | -1.38 | -2.38 | |||||||
| MAD | 1.62 | 1.68 | 2.66 | |||||||
| RMSD | 1.83 | 1.90 | 2.94 | |||||||