Density functional: M062X
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) | ||||
---|---|---|---|---|---|---|---|---|---|
1 | Cyclobutene | TS1 | -1 | 1 | 35.3 | 1.36 | 1.36 | ||
2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -0.25 | -0.23 | ||
3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | 1.76 | 1.78 | ||
4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -0.38 | -0.36 | ||
5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -3.05 | -3.04 | ||
6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -0.49 | -0.45 | ||
7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | -1.39 | -1.50 |
8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | -0.31 | -0.44 |
9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 1.46 | 1.14 | ||
10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | 4.22 | 4.20 | ||
11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | 2.41 | 2.39 | |
12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | 2.24 | 2.21 | |
13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 2.42 | 2.37 | |
14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | 4.44 | 4.40 | |
15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 1.84 | 1.79 | |
16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 1.66 | 1.59 | |
17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | -0.17 | -0.22 | |
18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | -0.57 | -0.63 | |
19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | -0.73 | -0.82 | |
20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | -0.30 | -0.42 |
21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | -0.39 | -0.53 |
22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | 0.18 | 0.08 |
23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 1.45 | 1.35 |
24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 0.62 | 0.50 |
25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 0.25 | 0.15 |
26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 1.15 | 1.05 |
MD | 0.75 | 0.68 | |||||||
MAD | 1.36 | 1.35 | |||||||
RMSD | 1.80 | 1.78 |