Density functional: SCAN
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 | -0.51 | -0.55 | -0.57 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -3.85 | -3.99 | -4.11 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -2.40 | -2.42 | -2.42 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -5.93 | -5.95 | -6.07 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -4.06 | -4.06 | -4.02 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -6.60 | -6.67 | -6.90 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | -7.08 | -7.76 | -8.19 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | -5.92 | -6.62 | -7.10 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | -5.51 | -6.76 | -7.33 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | -3.98 | -4.00 | -3.97 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | -7.96 | -8.15 | -8.45 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | -6.60 | -6.85 | -7.20 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | -3.72 | -4.04 | -4.39 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | -5.80 | -6.08 | -6.37 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | -3.68 | -4.03 | -4.34 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | -2.36 | -2.79 | -3.09 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | -5.93 | -6.32 | -6.63 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | -4.49 | -4.93 | -5.30 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | -3.04 | -3.60 | -3.89 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | -6.09 | -6.78 | -7.26 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | -6.55 | -7.19 | -7.82 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | -5.02 | -5.60 | -5.98 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | -4.27 | -4.86 | -5.32 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | -4.14 | -4.74 | -5.39 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | -4.86 | -5.47 | -6.11 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | -3.61 | -4.19 | -4.78 |
| MD | -4.77 | -5.17 | -5.50 | |||||||
| MAD | 4.77 | 5.17 | 5.50 | |||||||
| RMSD | 5.05 | 5.46 | 5.81 | |||||||