Density functional: B97-D3
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. | D3(0) | D3(BJ) | ||||
---|---|---|---|---|---|---|---|---|---|
1 | Cyclobutene | TS1 | -1 | 1 | 35.3 | -5.10 | -5.76 | ||
2 | cis-1,3,5-Hexatriene | TS2 | -1 | 1 | 30.8 | -2.80 | -4.56 | ||
3 | ortho-xylylene | TS3 | -1 | 1 | 28.1 | -1.87 | -2.64 | ||
4 | 1,3-Pentadiene | TS4 | -1 | 1 | 39.7 | -4.83 | -6.06 | ||
5 | 1,3-Cyclopentadiene | TS5 | -1 | 1 | 28.3 | -2.90 | -2.69 | ||
6 | 1,5-Hexadiene | TS6 | -1 | 1 | 35.8 | -6.70 | -7.24 | ||
7 | 1,3-Butadiene | Ethylene | TS7 | -1 | -1 | 1 | 22.3 | -5.19 | -6.86 |
8 | 1,3-Cyclopentadiene | Ethylene | TS8 | -1 | -1 | 1 | 18.0 | -2.75 | -4.58 |
9 | 1,3-Cyclopentadiene | TS11 | -2 | 1 | 14.5 | -2.47 | -4.00 | ||
10 | Cis-triscyclopropacyclohexane | TS9 | -1 | 1 | 26.4 | -7.46 | -6.79 | ||
11 | 13r_1 13_c2h4 | 13ts_1a | -1 | -1 | 1 | 27.6 | -3.04 | -4.11 | |
12 | 13r_2 13_c2h4 | 13ts_2a | -1 | -1 | 1 | 20.0 | -2.51 | -3.98 | |
13 | 13r_3 13_c2h4 | 13ts_3a | -1 | -1 | 1 | 13.8 | -1.56 | -2.76 | |
14 | 13r_4 13_c2h4 | 13ts_4a | -1 | -1 | 1 | 11.8 | -2.58 | -3.54 | |
15 | 13r_5 13_c2h4 | 13ts_5a | -1 | -1 | 1 | 6.5 | -1.30 | -2.45 | |
16 | 13r_6 13_c2h4 | 13ts_6a | -1 | -1 | 1 | 4.7 | -0.76 | -1.85 | |
17 | 13r_7 13_c2h4 | 13ts_7a | -1 | -1 | 1 | 13.1 | -2.06 | -2.73 | |
18 | 13r_8 13_c2h4 | 13ts_8a | -1 | -1 | 1 | 5.9 | -2.01 | -2.87 | |
19 | 13r_9 13_c2h4 | 13ts_9a | -1 | -1 | 1 | 0.5 | -1.57 | -2.38 | |
20 | 02r | 00r | 02ts | -1 | -1 | 1 | 18.1 | -2.76 | -4.61 |
21 | 03r | 00r | 03ts | -1 | -1 | 1 | 16.6 | -2.34 | -5.60 |
22 | 04r | 00r | 04ts | -1 | -1 | 1 | 22.9 | -0.67 | -1.95 |
23 | 05r | 00r | 06ts | -1 | -1 | 1 | 27.8 | -0.09 | -1.51 |
24 | 07r | 00r | 07ts | -1 | -1 | 1 | 21.3 | -0.78 | -4.00 |
25 | 07r | 00r | 08ts | -1 | -1 | 1 | 21.6 | -1.96 | -4.36 |
26 | 09r | 00r | 09ts | -1 | -1 | 1 | 31.3 | -0.61 | -2.90 |
MD | -2.64 | -3.95 | |||||||
MAD | 2.64 | 3.95 | |||||||
RMSD | 3.20 | 4.27 |