Density functional: PW6B95
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 | 0.31 | 0.32 | 0.18 | ||
2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -0.67 | -0.88 | -1.25 | ||
3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -1.25 | -1.13 | -1.30 | ||
4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -1.42 | -1.48 | -1.72 | ||
5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -3.15 | -3.04 | -3.05 | ||
6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -0.91 | -1.57 | -1.57 | ||
7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | 0.59 | -1.59 | -1.50 |
8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | 1.48 | -0.86 | -0.76 |
9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 3.00 | -0.50 | -0.43 | ||
10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | 0.71 | 0.61 | 0.75 | ||
11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | 1.25 | 0.18 | 0.31 | |
12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | 1.88 | 0.76 | 0.75 | |
13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 3.30 | 1.91 | 2.02 | |
14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | 3.21 | 1.92 | 2.10 | |
15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 2.58 | 1.26 | 1.33 | |
16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 3.23 | 1.75 | 1.85 | |
17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | 1.32 | -0.31 | 0.03 | |
18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | 1.78 | 0.01 | 0.29 | |
19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 1.93 | 0.13 | 0.38 | |
20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | 1.53 | -0.79 | -0.70 |
21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | 0.94 | -1.37 | -1.74 |
22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | 2.31 | 0.33 | 0.47 |
23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 3.46 | 1.32 | 1.47 |
24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 2.29 | 0.08 | -0.31 |
25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 2.09 | -0.32 | -0.48 |
26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 3.25 | 0.94 | 0.82 |
MD | 1.35 | -0.09 | -0.08 | |||||||
MAD | 1.92 | 0.98 | 1.06 | |||||||
RMSD | 2.15 | 1.21 | 1.29 |