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BHPERI results

Density functional: MPW2PLYP

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 -0.76 -0.75 -0.88
2 cis-1,3,5-Hexatriene TS2 -1 1 30.8 -0.48 -0.66 -1.03
3 ortho-xylylene TS3 -1 1 28.1 -0.43 -0.32 -0.48
4 1,3-Pentadiene TS4 -1 1 39.7 -0.56 -0.62 -0.87
5 1,3-Cyclopentadiene TS5 -1 1 28.3 -1.26 -1.16 -1.17
6 1,5-Hexadiene TS6 -1 1 35.8 -0.90 -1.48 -1.56
7 1,3-Butadiene Ethylene TS7 -1 -1 1 22.3 0.62 -1.22 -1.37
8 1,3-Cyclopentadiene Ethylene TS8 -1 -1 1 18.0 1.52 -0.46 -0.58
9 1,3-Cyclopentadiene TS11 -2 1 14.5 2.50 -0.40 -0.55
10 Cis-triscyclopropacyclohexane TS9 -1 1 26.4 -3.52 -3.60 -3.47
11 13r_1 13_c2h4 13ts_1a -1 -1 1 27.6 -0.17 -1.09 -1.11
12 13r_2 13_c2h4 13ts_2a -1 -1 1 20.0 0.10 -0.87 -1.02
13 13r_3 13_c2h4 13ts_3a -1 -1 1 13.8 1.22 0.04 -0.02
14 13r_4 13_c2h4 13ts_4a -1 -1 1 11.8 0.86 -0.24 -0.22
15 13r_5 13_c2h4 13ts_5a -1 -1 1 6.5 0.53 -0.60 -0.68
16 13r_6 13_c2h4 13ts_6a -1 -1 1 4.7 1.15 -0.10 -0.15
17 13r_7 13_c2h4 13ts_7a -1 -1 1 13.1 0.42 -0.97 -0.85
18 13r_8 13_c2h4 13ts_8a -1 -1 1 5.9 0.77 -0.74 -0.70
19 13r_9 13_c2h4 13ts_9a -1 -1 1 0.5 0.96 -0.56 -0.53
20 02r 00r 02ts -1 -1 1 18.1 1.50 -0.46 -0.60
21 03r 00r 03ts -1 -1 1 16.6 1.52 -0.43 -0.86
22 04r 00r 04ts -1 -1 1 22.9 2.44 0.77 0.70
23 05r 00r 06ts -1 -1 1 27.8 3.42 1.61 1.53
24 07r 00r 07ts -1 -1 1 21.3 2.37 0.50 0.02
25 07r 00r 08ts -1 -1 1 21.6 2.02 -0.03 -0.30
26 09r 00r 09ts -1 -1 1 31.3 3.07 1.10 0.86
MD 0.73 -0.49 -0.61
MAD 1.35 0.80 0.85
RMSD 1.66 1.06 1.08