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BHPERI results

Density functional: PBEh1PBE

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 1.42 1.41 1.19
2 cis-1,3,5-Hexatriene TS2 -1 1 30.8 -2.01 -2.36 -3.07
3 ortho-xylylene TS3 -1 1 28.1 -1.66 -1.52 -1.75
4 1,3-Pentadiene TS4 -1 1 39.7 -3.52 -3.63 -4.03
5 1,3-Cyclopentadiene TS5 -1 1 28.3 -3.77 -3.64 -3.60
6 1,5-Hexadiene TS6 -1 1 35.8 -1.76 -2.63 -2.92
7 1,3-Butadiene Ethylene TS7 -1 -1 1 22.3 -1.88 -4.78 -5.26
8 1,3-Cyclopentadiene Ethylene TS8 -1 -1 1 18.0 -0.28 -3.38 -3.92
9 1,3-Cyclopentadiene TS11 -2 1 14.5 2.02 -2.62 -3.49
10 Cis-triscyclopropacyclohexane TS9 -1 1 26.4 1.62 1.50 1.73
11 13r_1 13_c2h4 13ts_1a -1 -1 1 27.6 -0.89 -2.27 -2.41
12 13r_2 13_c2h4 13ts_2a -1 -1 1 20.0 -0.57 -2.04 -2.38
13 13r_3 13_c2h4 13ts_3a -1 -1 1 13.8 0.90 -0.92 -1.16
14 13r_4 13_c2h4 13ts_4a -1 -1 1 11.8 1.28 -0.39 -0.52
15 13r_5 13_c2h4 13ts_5a -1 -1 1 6.5 0.60 -1.14 -1.42
16 13r_6 13_c2h4 13ts_6a -1 -1 1 4.7 1.12 -0.84 -1.12
17 13r_7 13_c2h4 13ts_7a -1 -1 1 13.1 -0.85 -2.98 -2.89
18 13r_8 13_c2h4 13ts_8a -1 -1 1 5.9 -0.50 -2.82 -2.82
19 13r_9 13_c2h4 13ts_9a -1 -1 1 0.5 0.02 -2.39 -2.43
20 02r 00r 02ts -1 -1 1 18.1 -0.41 -3.48 -4.04
21 03r 00r 03ts -1 -1 1 16.6 -0.94 -3.95 -5.81
22 04r 00r 04ts -1 -1 1 22.9 -0.37 -2.99 -3.37
23 05r 00r 06ts -1 -1 1 27.8 0.73 -2.07 -2.48
24 07r 00r 07ts -1 -1 1 21.3 0.62 -2.27 -4.01
25 07r 00r 08ts -1 -1 1 21.6 0.39 -2.76 -4.12
26 09r 00r 09ts -1 -1 1 31.3 1.15 -1.87 -3.10
MD -0.29 -2.19 -2.66
MAD 1.20 2.41 2.89
RMSD 1.50 2.62 3.15