Density functional: MPW2PLYP
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 | -0.76 | -0.75 | -0.88 | ||
2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -0.48 | -0.66 | -1.03 | ||
3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -0.43 | -0.32 | -0.48 | ||
4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -0.56 | -0.62 | -0.87 | ||
5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -1.26 | -1.16 | -1.17 | ||
6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -0.90 | -1.48 | -1.56 | ||
7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | 0.62 | -1.22 | -1.37 |
8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | 1.52 | -0.46 | -0.58 |
9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | 2.50 | -0.40 | -0.55 | ||
10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | -3.52 | -3.60 | -3.47 | ||
11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | -0.17 | -1.09 | -1.11 | |
12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | 0.10 | -0.87 | -1.02 | |
13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | 1.22 | 0.04 | -0.02 | |
14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | 0.86 | -0.24 | -0.22 | |
15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | 0.53 | -0.60 | -0.68 | |
16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | 1.15 | -0.10 | -0.15 | |
17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | 0.42 | -0.97 | -0.85 | |
18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | 0.77 | -0.74 | -0.70 | |
19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | 0.96 | -0.56 | -0.53 | |
20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | 1.50 | -0.46 | -0.60 |
21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | 1.52 | -0.43 | -0.86 |
22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | 2.44 | 0.77 | 0.70 |
23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | 3.42 | 1.61 | 1.53 |
24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | 2.37 | 0.50 | 0.02 |
25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | 2.02 | -0.03 | -0.30 |
26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | 3.07 | 1.10 | 0.86 |
MD | 0.73 | -0.49 | -0.61 | |||||||
MAD | 1.35 | 0.80 | 0.85 | |||||||
RMSD | 1.66 | 1.06 | 1.08 |