Density functional: DSD-BLYP
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 | -0.52 | -0.52 | -0.69 | ||
2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -1.13 | -1.30 | -1.91 | ||
3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -1.30 | -1.21 | -1.41 | ||
4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -0.95 | -1.01 | -1.40 | ||
5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -1.49 | -1.41 | -1.37 | ||
6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -2.05 | -2.60 | -2.96 | ||
7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | -0.14 | -1.83 | -2.52 |
8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | 0.14 | -1.68 | -2.41 |
9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 0.33 | -2.32 | -3.06 | ||
10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | -3.98 | -4.06 | -3.84 | ||
11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | 0.14 | -0.72 | -1.07 | |
12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | -0.17 | -1.07 | -1.57 | |
13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 0.09 | -1.01 | -1.45 | |
14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | 0.14 | -0.89 | -1.22 | |
15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | -0.39 | -1.43 | -1.86 | |
16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | -0.10 | -1.26 | -1.69 | |
17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | -0.04 | -1.33 | -1.59 | |
18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | -0.13 | -1.52 | -1.87 | |
19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 0.30 | -1.10 | -1.43 | |
20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | 0.05 | -1.76 | -2.51 |
21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | 0.02 | -1.78 | -3.23 |
22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | 1.24 | -0.31 | -0.89 |
23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 1.98 | 0.31 | -0.32 |
24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 0.59 | -1.12 | -2.53 |
25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 0.29 | -1.61 | -2.71 |
26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 1.37 | -0.44 | -1.51 |
MD | -0.22 | -1.34 | -1.88 | |||||||
MAD | 0.73 | 1.37 | 1.88 | |||||||
RMSD | 1.16 | 1.57 | 2.06 |