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BHPERI results

Density functional: B97-2

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 0.63 0.66 -0.12
2 cis-1,3,5-Hexatriene TS2 -1 1 30.8 -0.71 -1.31 -3.88
3 ortho-xylylene TS3 -1 1 28.1 -1.33 -1.01 -1.93
4 1,3-Pentadiene TS4 -1 1 39.7 -2.02 -2.25 -4.08
5 1,3-Cyclopentadiene TS5 -1 1 28.3 -3.10 -2.80 -2.56
6 1,5-Hexadiene TS6 -1 1 35.8 -0.45 -2.41 -4.22
7 1,3-Butadiene Ethylene TS7 -1 -1 1 22.3 2.39 -3.32 -6.81
8 1,3-Cyclopentadiene Ethylene TS8 -1 -1 1 18.0 4.15 -1.99 -5.77
9 1,3-Cyclopentadiene TS11 -2 1 14.5 7.21 -1.58 -4.56
10 Cis-triscyclopropacyclohexane TS9 -1 1 26.4 0.92 0.67 1.75
11 13r_1 13_c2h4 13ts_1a -1 -1 1 27.6 2.88 -0.09 -2.29
12 13r_2 13_c2h4 13ts_2a -1 -1 1 20.0 3.09 0.00 -2.73
13 13r_3 13_c2h4 13ts_3a -1 -1 1 13.8 4.08 0.32 -2.14
14 13r_4 13_c2h4 13ts_4a -1 -1 1 11.8 4.07 0.57 -1.48
15 13r_5 13_c2h4 13ts_5a -1 -1 1 6.5 3.76 0.20 -2.09
16 13r_6 13_c2h4 13ts_6a -1 -1 1 4.7 4.28 0.35 -1.89
17 13r_7 13_c2h4 13ts_7a -1 -1 1 13.1 3.05 -1.34 -3.22
18 13r_8 13_c2h4 13ts_8a -1 -1 1 5.9 3.32 -1.45 -3.62
19 13r_9 13_c2h4 13ts_9a -1 -1 1 0.5 3.38 -1.37 -3.19
20 02r 00r 02ts -1 -1 1 18.1 4.09 -2.02 -5.88
21 03r 00r 03ts -1 -1 1 16.6 3.89 -2.17 -9.12
22 04r 00r 04ts -1 -1 1 22.9 4.12 -1.12 -4.22
23 05r 00r 06ts -1 -1 1 27.8 5.25 -0.42 -3.71
24 07r 00r 07ts -1 -1 1 21.3 5.40 -0.41 -6.95
25 07r 00r 08ts -1 -1 1 21.6 5.02 -1.43 -6.57
26 09r 00r 09ts -1 -1 1 31.3 5.82 -0.37 -5.48
MD 2.81 -1.00 -3.72
MAD 3.40 1.22 3.86
RMSD 3.78 1.50 4.36