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BHPERI results

Density functional: M06

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 1.07 1.04
2 cis-1,3,5-Hexatriene TS2 -1 1 30.8 -0.03 -0.17
3 ortho-xylylene TS3 -1 1 28.1 1.07 1.06
4 1,3-Pentadiene TS4 -1 1 39.7 -1.49 -1.51
5 1,3-Cyclopentadiene TS5 -1 1 28.3 -2.74 -2.74
6 1,5-Hexadiene TS6 -1 1 35.8 -1.25 -1.32
7 1,3-Butadiene Ethylene TS7 -1 -1 1 22.3 0.65 -0.02
8 1,3-Cyclopentadiene Ethylene TS8 -1 -1 1 18.0 1.76 1.07
9 1,3-Cyclopentadiene TS11 -2 1 14.5 0.78 -0.46
10 Cis-triscyclopropacyclohexane TS9 -1 1 26.4 4.73 4.71
11 13r_1 13_c2h4 13ts_1a -1 -1 1 27.6 4.41 4.22
12 13r_2 13_c2h4 13ts_2a -1 -1 1 20.0 3.85 3.60
13 13r_3 13_c2h4 13ts_3a -1 -1 1 13.8 4.36 4.03
14 13r_4 13_c2h4 13ts_4a -1 -1 1 11.8 4.59 4.31
15 13r_5 13_c2h4 13ts_5a -1 -1 1 6.5 3.13 2.78
16 13r_6 13_c2h4 13ts_6a -1 -1 1 4.7 3.47 3.05
17 13r_7 13_c2h4 13ts_7a -1 -1 1 13.1 1.00 0.62
18 13r_8 13_c2h4 13ts_8a -1 -1 1 5.9 1.63 1.19
19 13r_9 13_c2h4 13ts_9a -1 -1 1 0.5 1.53 0.97
20 02r 00r 02ts -1 -1 1 18.1 1.77 1.09
21 03r 00r 03ts -1 -1 1 16.6 1.40 0.77
22 04r 00r 04ts -1 -1 1 22.9 1.77 1.20
23 05r 00r 06ts -1 -1 1 27.8 2.16 1.58
24 07r 00r 07ts -1 -1 1 21.3 2.69 2.09
25 07r 00r 08ts -1 -1 1 21.6 2.06 1.46
26 09r 00r 09ts -1 -1 1 31.3 2.83 2.25
MD 1.82 1.42
MAD 2.24 1.90
RMSD 2.59 2.32