Density functional: M11
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(BJ) | ||||
---|---|---|---|---|---|---|---|---|---|
1 | Cyclobutene | TS1 | -1 | 1 | 35.3 | 1.21 | 1.18 | ||
2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -0.64 | -0.71 | ||
3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | 1.80 | 1.81 | ||
4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -1.37 | -1.39 | ||
5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -4.13 | -4.11 | ||
6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -0.83 | -0.89 | ||
7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | -0.76 | -1.22 |
8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | 0.88 | 0.37 |
9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 3.59 | 2.66 | ||
10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | 4.62 | 4.61 | ||
11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | 4.07 | 3.89 | |
12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | 4.01 | 3.79 | |
13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 4.15 | 3.89 | |
14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | 6.01 | 5.78 | |
15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 3.11 | 2.84 | |
16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 2.91 | 2.61 | |
17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | 0.89 | 0.62 | |
18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | 0.37 | 0.07 | |
19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 0.45 | 0.11 | |
20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | 0.87 | 0.36 |
21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | 0.74 | 0.07 |
22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | 1.24 | 0.83 |
23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 3.01 | 2.58 |
24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 1.46 | 0.83 |
25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 1.14 | 0.51 |
26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 1.91 | 1.33 |
MD | 1.57 | 1.25 | |||||||
MAD | 2.16 | 1.89 | |||||||
RMSD | 2.67 | 2.47 |