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BHPERI results

Density functional: X3LYP

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 -1.97 -2.01 -2.35
2 cis-1,3,5-Hexatriene TS2 -1 1 30.8 0.43 -0.17 -1.39
3 ortho-xylylene TS3 -1 1 28.1 0.41 0.37 0.22
4 1,3-Pentadiene TS4 -1 1 39.7 -0.73 -0.95 -1.75
5 1,3-Cyclopentadiene TS5 -1 1 28.3 -1.21 -0.95 -0.93
6 1,5-Hexadiene TS6 -1 1 35.8 0.26 -1.17 -1.87
7 1,3-Butadiene Ethylene TS7 -1 -1 1 22.3 3.43 -0.79 -2.28
8 1,3-Cyclopentadiene Ethylene TS8 -1 -1 1 18.0 5.55 1.04 -0.57
9 1,3-Cyclopentadiene TS11 -2 1 14.5 8.39 1.87 -0.03
10 Cis-triscyclopropacyclohexane TS9 -1 1 26.4 -4.01 -4.15 -3.73
11 13r_1 13_c2h4 13ts_1a -1 -1 1 27.6 0.70 -1.32 -2.14
12 13r_2 13_c2h4 13ts_2a -1 -1 1 20.0 1.85 -0.38 -1.44
13 13r_3 13_c2h4 13ts_3a -1 -1 1 13.8 3.94 1.22 0.29
14 13r_4 13_c2h4 13ts_4a -1 -1 1 11.8 3.24 0.76 0.04
15 13r_5 13_c2h4 13ts_5a -1 -1 1 6.5 3.24 0.64 -0.27
16 13r_6 13_c2h4 13ts_6a -1 -1 1 4.7 4.42 1.53 0.63
17 13r_7 13_c2h4 13ts_7a -1 -1 1 13.1 2.72 -0.44 -0.95
18 13r_8 13_c2h4 13ts_8a -1 -1 1 5.9 3.74 0.21 -0.43
19 13r_9 13_c2h4 13ts_9a -1 -1 1 0.5 3.72 0.13 -0.45
20 02r 00r 02ts -1 -1 1 18.1 5.61 1.13 -0.50
21 03r 00r 03ts -1 -1 1 16.6 5.90 1.48 -1.67
22 04r 00r 04ts -1 -1 1 22.9 6.07 2.23 0.99
23 05r 00r 06ts -1 -1 1 27.8 7.51 3.28 2.02
24 07r 00r 07ts -1 -1 1 21.3 7.02 2.88 -0.32
25 07r 00r 08ts -1 -1 1 21.6 6.66 2.09 -0.49
26 09r 00r 09ts -1 -1 1 31.3 7.48 3.16 0.64
MD 3.24 0.45 -0.72
MAD 3.85 1.40 1.09
RMSD 4.55 1.74 1.41