Density functional: revTPSS
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 | -1.99 | -2.00 | -2.27 | ||
| 2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -3.51 | -3.97 | -4.86 | ||
| 3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -4.03 | -3.86 | -4.17 | ||
| 4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -4.35 | -4.50 | -5.15 | ||
| 5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -3.35 | -3.18 | -3.15 | ||
| 6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -7.32 | -8.47 | -8.96 | ||
| 7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | -3.79 | -7.50 | -8.41 |
| 8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | -2.99 | -6.95 | -7.89 |
| 9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | -1.61 | -7.48 | -8.43 | ||
| 10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | -5.05 | -5.20 | -4.89 | ||
| 11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | -6.15 | -7.95 | -8.45 | |
| 12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | -4.49 | -6.39 | -7.18 | |
| 13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | -2.07 | -4.42 | -5.03 | |
| 14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | -3.76 | -5.92 | -6.32 | |
| 15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | -1.54 | -3.80 | -4.38 | |
| 16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | -0.10 | -2.62 | -3.15 | |
| 17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | -3.11 | -5.85 | -6.13 | |
| 18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | -1.87 | -4.87 | -5.34 | |
| 19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | -0.73 | -3.82 | -4.18 | |
| 20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | -3.19 | -7.12 | -8.09 |
| 21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | -3.82 | -7.68 | -9.38 |
| 22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | -1.84 | -5.20 | -5.91 |
| 23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | -1.28 | -4.89 | -5.72 |
| 24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | -2.28 | -5.98 | -7.76 |
| 25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | -2.58 | -6.64 | -8.01 |
| 26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | -1.28 | -5.18 | -6.46 |
| MD | -3.00 | -5.44 | -6.14 | |||||||
| MAD | 3.00 | 5.44 | 6.14 | |||||||
| RMSD | 3.42 | 5.70 | 6.44 | |||||||