Density functional: rPW86PBE
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 | -5.22 | -5.27 | -5.47 | ||
2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -3.03 | -3.56 | -4.23 | ||
3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -2.28 | -2.29 | -2.40 | ||
4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -5.01 | -5.19 | -5.71 | ||
5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -3.17 | -3.04 | -2.99 | ||
6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -5.30 | -6.30 | -6.76 | ||
7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | -1.89 | -5.07 | -6.08 |
8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | 1.19 | -2.20 | -3.26 |
9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 3.28 | -1.77 | -2.97 | ||
10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | -8.08 | -8.18 | -7.94 | ||
11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | -4.07 | -5.54 | -6.13 | |
12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | -2.65 | -4.27 | -5.07 | |
13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | -0.31 | -2.29 | -2.98 | |
14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | -2.07 | -3.89 | -4.38 | |
15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | -0.45 | -2.40 | -3.02 | |
16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 0.65 | -1.53 | -2.12 | |
17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | -0.67 | -2.99 | -3.40 | |
18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | 0.58 | -1.97 | -2.56 | |
19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 0.92 | -1.78 | -2.22 | |
20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | 1.13 | -2.24 | -3.31 |
21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | 0.92 | -2.35 | -4.09 |
22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | 2.44 | -0.48 | -1.25 |
23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 3.58 | 0.47 | -0.43 |
24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 2.50 | -0.62 | -2.44 |
25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 2.15 | -1.25 | -2.75 |
26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 3.23 | -0.07 | -1.43 |
MD | -0.83 | -2.93 | -3.67 | |||||||
MAD | 2.57 | 2.96 | 3.67 | |||||||
RMSD | 3.15 | 3.55 | 4.08 |