back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to BHPERI main page   back to B97-D3 main page

BHPERI results

Density functional: B97-D3

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. D3(0) D3(BJ)
1 Cyclobutene TS1 -1 1 35.3 -5.10 -5.76
2 cis-1,3,5-Hexatriene TS2 -1 1 30.8 -2.80 -4.56
3 ortho-xylylene TS3 -1 1 28.1 -1.87 -2.64
4 1,3-Pentadiene TS4 -1 1 39.7 -4.83 -6.06
5 1,3-Cyclopentadiene TS5 -1 1 28.3 -2.90 -2.69
6 1,5-Hexadiene TS6 -1 1 35.8 -6.70 -7.24
7 1,3-Butadiene Ethylene TS7 -1 -1 1 22.3 -5.19 -6.86
8 1,3-Cyclopentadiene Ethylene TS8 -1 -1 1 18.0 -2.75 -4.58
9 1,3-Cyclopentadiene TS11 -2 1 14.5 -2.47 -4.00
10 Cis-triscyclopropacyclohexane TS9 -1 1 26.4 -7.46 -6.79
11 13r_1 13_c2h4 13ts_1a -1 -1 1 27.6 -3.04 -4.11
12 13r_2 13_c2h4 13ts_2a -1 -1 1 20.0 -2.51 -3.98
13 13r_3 13_c2h4 13ts_3a -1 -1 1 13.8 -1.56 -2.76
14 13r_4 13_c2h4 13ts_4a -1 -1 1 11.8 -2.58 -3.54
15 13r_5 13_c2h4 13ts_5a -1 -1 1 6.5 -1.30 -2.45
16 13r_6 13_c2h4 13ts_6a -1 -1 1 4.7 -0.76 -1.85
17 13r_7 13_c2h4 13ts_7a -1 -1 1 13.1 -2.06 -2.73
18 13r_8 13_c2h4 13ts_8a -1 -1 1 5.9 -2.01 -2.87
19 13r_9 13_c2h4 13ts_9a -1 -1 1 0.5 -1.57 -2.38
20 02r 00r 02ts -1 -1 1 18.1 -2.76 -4.61
21 03r 00r 03ts -1 -1 1 16.6 -2.34 -5.60
22 04r 00r 04ts -1 -1 1 22.9 -0.67 -1.95
23 05r 00r 06ts -1 -1 1 27.8 -0.09 -1.51
24 07r 00r 07ts -1 -1 1 21.3 -0.78 -4.00
25 07r 00r 08ts -1 -1 1 21.6 -1.96 -4.36
26 09r 00r 09ts -1 -1 1 31.3 -0.61 -2.90
MD -2.64 -3.95
MAD 2.64 3.95
RMSD 3.20 4.27