Density functional: revTPSS0
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 | 2.43 | 2.40 | 2.17 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -0.62 | -1.08 | -1.84 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -1.23 | -1.14 | -1.34 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -0.54 | -0.69 | -1.18 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -2.20 | -2.07 | -2.01 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -1.57 | -2.57 | -2.96 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | -0.25 | -3.50 | -4.24 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | 0.00 | -3.46 | -4.27 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 1.84 | -3.32 | -4.39 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | 2.35 | 2.23 | 2.48 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | -0.44 | -1.97 | -2.33 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | 0.16 | -1.49 | -2.06 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 1.52 | -0.51 | -0.97 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | 1.58 | -0.28 | -0.59 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 1.35 | -0.62 | -1.07 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 2.30 | 0.09 | -0.34 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | -0.34 | -2.71 | -2.84 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | 0.09 | -2.51 | -2.77 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 0.51 | -2.21 | -2.43 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | -0.07 | -3.51 | -4.33 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | -0.40 | -3.75 | -5.63 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | 0.40 | -2.55 | -3.14 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 1.15 | -2.00 | -2.66 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 0.79 | -2.42 | -4.29 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 0.52 | -2.98 | -4.47 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 1.60 | -1.77 | -3.13 |
| MD | 0.42 | -1.71 | -2.33 | |||||||
| MAD | 1.01 | 2.07 | 2.69 | |||||||
| RMSD | 1.27 | 2.32 | 3.01 | |||||||