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BHPERI results

Density functional: PW6B95

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 0.31 0.32 0.18
2 cis-1,3,5-Hexatriene TS2 -1 1 30.8 -0.67 -0.88 -1.25
3 ortho-xylylene TS3 -1 1 28.1 -1.25 -1.13 -1.30
4 1,3-Pentadiene TS4 -1 1 39.7 -1.42 -1.48 -1.72
5 1,3-Cyclopentadiene TS5 -1 1 28.3 -3.15 -3.04 -3.05
6 1,5-Hexadiene TS6 -1 1 35.8 -0.91 -1.57 -1.57
7 1,3-Butadiene Ethylene TS7 -1 -1 1 22.3 0.59 -1.59 -1.50
8 1,3-Cyclopentadiene Ethylene TS8 -1 -1 1 18.0 1.48 -0.86 -0.76
9 1,3-Cyclopentadiene TS11 -2 1 14.5 3.00 -0.50 -0.43
10 Cis-triscyclopropacyclohexane TS9 -1 1 26.4 0.71 0.61 0.75
11 13r_1 13_c2h4 13ts_1a -1 -1 1 27.6 1.25 0.18 0.31
12 13r_2 13_c2h4 13ts_2a -1 -1 1 20.0 1.88 0.76 0.75
13 13r_3 13_c2h4 13ts_3a -1 -1 1 13.8 3.30 1.91 2.02
14 13r_4 13_c2h4 13ts_4a -1 -1 1 11.8 3.21 1.92 2.10
15 13r_5 13_c2h4 13ts_5a -1 -1 1 6.5 2.58 1.26 1.33
16 13r_6 13_c2h4 13ts_6a -1 -1 1 4.7 3.23 1.75 1.85
17 13r_7 13_c2h4 13ts_7a -1 -1 1 13.1 1.32 -0.31 0.03
18 13r_8 13_c2h4 13ts_8a -1 -1 1 5.9 1.78 0.01 0.29
19 13r_9 13_c2h4 13ts_9a -1 -1 1 0.5 1.93 0.13 0.38
20 02r 00r 02ts -1 -1 1 18.1 1.53 -0.79 -0.70
21 03r 00r 03ts -1 -1 1 16.6 0.94 -1.37 -1.74
22 04r 00r 04ts -1 -1 1 22.9 2.31 0.33 0.47
23 05r 00r 06ts -1 -1 1 27.8 3.46 1.32 1.47
24 07r 00r 07ts -1 -1 1 21.3 2.29 0.08 -0.31
25 07r 00r 08ts -1 -1 1 21.6 2.09 -0.32 -0.48
26 09r 00r 09ts -1 -1 1 31.3 3.25 0.94 0.82
MD 1.35 -0.09 -0.08
MAD 1.92 0.98 1.06
RMSD 2.15 1.21 1.29