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BHPERI results

Density functional: rPW86PBE

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 -5.22 -5.27 -5.47
2 cis-1,3,5-Hexatriene TS2 -1 1 30.8 -3.03 -3.56 -4.23
3 ortho-xylylene TS3 -1 1 28.1 -2.28 -2.29 -2.40
4 1,3-Pentadiene TS4 -1 1 39.7 -5.01 -5.19 -5.71
5 1,3-Cyclopentadiene TS5 -1 1 28.3 -3.17 -3.04 -2.99
6 1,5-Hexadiene TS6 -1 1 35.8 -5.30 -6.30 -6.76
7 1,3-Butadiene Ethylene TS7 -1 -1 1 22.3 -1.89 -5.07 -6.08
8 1,3-Cyclopentadiene Ethylene TS8 -1 -1 1 18.0 1.19 -2.20 -3.26
9 1,3-Cyclopentadiene TS11 -2 1 14.5 3.28 -1.77 -2.97
10 Cis-triscyclopropacyclohexane TS9 -1 1 26.4 -8.08 -8.18 -7.94
11 13r_1 13_c2h4 13ts_1a -1 -1 1 27.6 -4.07 -5.54 -6.13
12 13r_2 13_c2h4 13ts_2a -1 -1 1 20.0 -2.65 -4.27 -5.07
13 13r_3 13_c2h4 13ts_3a -1 -1 1 13.8 -0.31 -2.29 -2.98
14 13r_4 13_c2h4 13ts_4a -1 -1 1 11.8 -2.07 -3.89 -4.38
15 13r_5 13_c2h4 13ts_5a -1 -1 1 6.5 -0.45 -2.40 -3.02
16 13r_6 13_c2h4 13ts_6a -1 -1 1 4.7 0.65 -1.53 -2.12
17 13r_7 13_c2h4 13ts_7a -1 -1 1 13.1 -0.67 -2.99 -3.40
18 13r_8 13_c2h4 13ts_8a -1 -1 1 5.9 0.58 -1.97 -2.56
19 13r_9 13_c2h4 13ts_9a -1 -1 1 0.5 0.92 -1.78 -2.22
20 02r 00r 02ts -1 -1 1 18.1 1.13 -2.24 -3.31
21 03r 00r 03ts -1 -1 1 16.6 0.92 -2.35 -4.09
22 04r 00r 04ts -1 -1 1 22.9 2.44 -0.48 -1.25
23 05r 00r 06ts -1 -1 1 27.8 3.58 0.47 -0.43
24 07r 00r 07ts -1 -1 1 21.3 2.50 -0.62 -2.44
25 07r 00r 08ts -1 -1 1 21.6 2.15 -1.25 -2.75
26 09r 00r 09ts -1 -1 1 31.3 3.23 -0.07 -1.43
MD -0.83 -2.93 -3.67
MAD 2.57 2.96 3.67
RMSD 3.15 3.55 4.08