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BHPERI results

Density functional: DSD-BLYP

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 -0.52 -0.52 -0.69
2 cis-1,3,5-Hexatriene TS2 -1 1 30.8 -1.13 -1.30 -1.91
3 ortho-xylylene TS3 -1 1 28.1 -1.30 -1.21 -1.41
4 1,3-Pentadiene TS4 -1 1 39.7 -0.95 -1.01 -1.40
5 1,3-Cyclopentadiene TS5 -1 1 28.3 -1.49 -1.41 -1.37
6 1,5-Hexadiene TS6 -1 1 35.8 -2.05 -2.60 -2.96
7 1,3-Butadiene Ethylene TS7 -1 -1 1 22.3 -0.14 -1.83 -2.52
8 1,3-Cyclopentadiene Ethylene TS8 -1 -1 1 18.0 0.14 -1.68 -2.41
9 1,3-Cyclopentadiene TS11 -2 1 14.5 0.33 -2.32 -3.06
10 Cis-triscyclopropacyclohexane TS9 -1 1 26.4 -3.98 -4.06 -3.84
11 13r_1 13_c2h4 13ts_1a -1 -1 1 27.6 0.14 -0.72 -1.07
12 13r_2 13_c2h4 13ts_2a -1 -1 1 20.0 -0.17 -1.07 -1.57
13 13r_3 13_c2h4 13ts_3a -1 -1 1 13.8 0.09 -1.01 -1.45
14 13r_4 13_c2h4 13ts_4a -1 -1 1 11.8 0.14 -0.89 -1.22
15 13r_5 13_c2h4 13ts_5a -1 -1 1 6.5 -0.39 -1.43 -1.86
16 13r_6 13_c2h4 13ts_6a -1 -1 1 4.7 -0.10 -1.26 -1.69
17 13r_7 13_c2h4 13ts_7a -1 -1 1 13.1 -0.04 -1.33 -1.59
18 13r_8 13_c2h4 13ts_8a -1 -1 1 5.9 -0.13 -1.52 -1.87
19 13r_9 13_c2h4 13ts_9a -1 -1 1 0.5 0.30 -1.10 -1.43
20 02r 00r 02ts -1 -1 1 18.1 0.05 -1.76 -2.51
21 03r 00r 03ts -1 -1 1 16.6 0.02 -1.78 -3.23
22 04r 00r 04ts -1 -1 1 22.9 1.24 -0.31 -0.89
23 05r 00r 06ts -1 -1 1 27.8 1.98 0.31 -0.32
24 07r 00r 07ts -1 -1 1 21.3 0.59 -1.12 -2.53
25 07r 00r 08ts -1 -1 1 21.6 0.29 -1.61 -2.71
26 09r 00r 09ts -1 -1 1 31.3 1.37 -0.44 -1.51
MD -0.22 -1.34 -1.88
MAD 0.73 1.37 1.88
RMSD 1.16 1.57 2.06