Density functional: B1B95
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 | 0.55 | 0.58 | 0.24 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -1.40 | -1.86 | -2.91 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -2.42 | -2.18 | -2.58 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -2.83 | -2.99 | -3.66 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -4.18 | -3.96 | -3.95 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -1.97 | -3.44 | -3.72 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | 0.68 | -3.71 | -4.14 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | 1.56 | -3.17 | -3.60 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 3.49 | -3.33 | -3.77 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | 1.03 | 0.84 | 1.24 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | 1.76 | -0.50 | -0.59 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | 2.32 | -0.03 | -0.43 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 3.73 | 0.85 | 0.68 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | 3.66 | 0.98 | 0.99 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 3.24 | 0.52 | 0.29 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 3.81 | 0.79 | 0.61 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | 1.78 | -1.58 | -1.29 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | 2.22 | -1.43 | -1.28 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 2.67 | -0.98 | -0.87 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | 1.52 | -3.17 | -3.63 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | 0.75 | -3.91 | -5.59 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | 2.10 | -1.92 | -2.18 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 3.24 | -1.11 | -1.38 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 2.23 | -2.24 | -3.92 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 2.03 | -2.91 | -3.99 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 3.07 | -1.67 | -2.67 |
| MD | 1.33 | -1.60 | -2.00 | |||||||
| MAD | 2.32 | 1.95 | 2.31 | |||||||
| RMSD | 2.53 | 2.28 | 2.77 | |||||||