Density functional: N12
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) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | Cyclobutene | TS1 | -1 | 1 | 35.3 | -0.95 | -0.94 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -3.99 | -4.71 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -4.15 | -3.85 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -6.44 | -6.69 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -4.80 | -4.52 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -6.06 | -8.04 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | -2.45 | -8.50 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | -0.32 | -6.81 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 1.49 | -7.95 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | -7.43 | -7.68 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | -4.94 | -7.97 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | -2.91 | -6.09 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 0.51 | -3.40 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | -1.02 | -4.63 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 0.58 | -3.13 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 1.91 | -2.22 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | -1.34 | -5.89 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | 0.31 | -4.66 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 1.72 | -3.31 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | -0.50 | -6.94 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | -1.28 | -7.62 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | -0.25 | -5.77 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 1.13 | -4.81 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 1.13 | -4.95 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 0.71 | -6.00 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 1.16 | -5.28 |
| MD | -1.47 | -5.47 | |||||||
| MAD | 2.29 | 5.47 | |||||||
| RMSD | 3.09 | 5.80 | |||||||