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BHPERI results

Density functional: B3P86

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 -0.32 -0.39 -0.61
2 cis-1,3,5-Hexatriene TS2 -1 1 30.8 -2.16 -2.82 -3.50
3 ortho-xylylene TS3 -1 1 28.1 -1.91 -1.94 -2.03
4 1,3-Pentadiene TS4 -1 1 39.7 -3.94 -4.18 -4.66
5 1,3-Cyclopentadiene TS5 -1 1 28.3 -3.41 -3.23 -3.21
6 1,5-Hexadiene TS6 -1 1 35.8 -2.56 -3.90 -4.13
7 1,3-Butadiene Ethylene TS7 -1 -1 1 22.3 -0.89 -4.95 -5.58
8 1,3-Cyclopentadiene Ethylene TS8 -1 -1 1 18.0 0.96 -3.37 -4.04
9 1,3-Cyclopentadiene TS11 -2 1 14.5 3.62 -2.76 -3.74
10 Cis-triscyclopropacyclohexane TS9 -1 1 26.4 -1.60 -1.73 -1.49
11 13r_1 13_c2h4 13ts_1a -1 -1 1 27.6 -1.33 -3.25 -3.53
12 13r_2 13_c2h4 13ts_2a -1 -1 1 20.0 -0.60 -2.72 -3.22
13 13r_3 13_c2h4 13ts_3a -1 -1 1 13.8 1.33 -1.24 -1.60
14 13r_4 13_c2h4 13ts_4a -1 -1 1 11.8 1.25 -1.12 -1.28
15 13r_5 13_c2h4 13ts_5a -1 -1 1 6.5 1.15 -1.35 -1.69
16 13r_6 13_c2h4 13ts_6a -1 -1 1 4.7 1.94 -0.85 -1.16
17 13r_7 13_c2h4 13ts_7a -1 -1 1 13.1 -0.18 -3.18 -3.15
18 13r_8 13_c2h4 13ts_8a -1 -1 1 5.9 0.52 -2.78 -2.91
19 13r_9 13_c2h4 13ts_9a -1 -1 1 0.5 1.13 -2.32 -2.38
20 02r 00r 02ts -1 -1 1 18.1 0.82 -3.48 -4.16
21 03r 00r 03ts -1 -1 1 16.6 0.52 -3.69 -5.22
22 04r 00r 04ts -1 -1 1 22.9 1.01 -2.73 -3.12
23 05r 00r 06ts -1 -1 1 27.8 2.18 -1.83 -2.30
24 07r 00r 07ts -1 -1 1 21.3 1.99 -2.01 -3.65
25 07r 00r 08ts -1 -1 1 21.6 1.73 -2.65 -3.88
26 09r 00r 09ts -1 -1 1 31.3 2.42 -1.83 -2.89
MD 0.14 -2.55 -3.04
MAD 1.60 2.55 3.04
RMSD 1.87 2.77 3.29