Density functional: B97-2
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 | 0.63 | 0.66 | -0.12 | ||
2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -0.71 | -1.31 | -3.88 | ||
3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -1.33 | -1.01 | -1.93 | ||
4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -2.02 | -2.25 | -4.08 | ||
5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -3.10 | -2.80 | -2.56 | ||
6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -0.45 | -2.41 | -4.22 | ||
7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | 2.39 | -3.32 | -6.81 |
8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | 4.15 | -1.99 | -5.77 |
9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 7.21 | -1.58 | -4.56 | ||
10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | 0.92 | 0.67 | 1.75 | ||
11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | 2.88 | -0.09 | -2.29 | |
12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | 3.09 | 0.00 | -2.73 | |
13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 4.08 | 0.32 | -2.14 | |
14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | 4.07 | 0.57 | -1.48 | |
15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 3.76 | 0.20 | -2.09 | |
16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 4.28 | 0.35 | -1.89 | |
17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | 3.05 | -1.34 | -3.22 | |
18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | 3.32 | -1.45 | -3.62 | |
19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 3.38 | -1.37 | -3.19 | |
20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | 4.09 | -2.02 | -5.88 |
21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | 3.89 | -2.17 | -9.12 |
22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | 4.12 | -1.12 | -4.22 |
23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 5.25 | -0.42 | -3.71 |
24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 5.40 | -0.41 | -6.95 |
25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 5.02 | -1.43 | -6.57 |
26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 5.82 | -0.37 | -5.48 |
MD | 2.81 | -1.00 | -3.72 | |||||||
MAD | 3.40 | 1.22 | 3.86 | |||||||
RMSD | 3.78 | 1.50 | 4.36 |