GMTKN55 BHPERI

References

GMTKN55: https://www.chemie.uni-bonn.de/grimme/de/software/gmtkn/gmtkn55
L. Goerigk, A. Hansen. C. A. Bauer, S. Ehrlich, A. Najibi and S. Grimme in Phys. Chem. Chem. Phys., 2017: https://doi.org/10.1039/C7CP04913G
L. Goerigk; S. Grimme, J. Chem. Theory Comput., 2010, 6, 107-126: https://doi.org/10.1021/ct900489g

Molecules

01ts 13ts_2a Cis-triscyclopropacyclohexane 13ts_8a 1,3-Cyclopentadiene 13ts_1a 05ts 1,3-Butadiene 07r 04r TS5 TS2 02ts 00r 08ts TS3 TS4 09r Cyclohexene 06ts 03r 13ts_5a 13r_8 13r_1 1,3-Cyclohexadiene 13r_6 1,3-Pentadiene ortho-xylylene 13r_7 13ts_6a 13r_9 cis-1,3,5-Hexatriene Cyclonona-1,4,7-triene 13ts_7a 09ts 03ts 07ts 13ts_4a Norbornene 02r Cyclobutene 01r 05r TS8 TS1 TS6 Benzocyclobutane Ethylene 1,5-Hexadiene TS7 04ts TS9 13_c2h4 TS11 13r_5 13r_2 13ts_3a TS10 13r_3 13r_4 13ts_9a

Reactions

1: Cyclobutene -> TS1, energy = 0.056254130831999996
2: cis-1,3,5-Hexatriene -> TS2, energy = 0.049082924352
3: ortho-xylylene -> TS3, energy = 0.044780200464000004
4: 1,3-Pentadiene -> TS4, energy = 0.063265977168
5: 1,3-Cyclopentadiene -> TS5, energy = 0.045098920752000005
6: 1,5-Hexadiene -> TS6, energy = 0.057050931551999993
7: 1,3-Butadiene + Ethylene -> TS7, energy = 0.035537312112
8: 1,3-Cyclopentadiene + Ethylene -> TS8, energy = 0.02868482592
9: 21,3-Cyclopentadiene -> TS11, energy = 0.02310722088
10: Cis-triscyclopropacyclohexane -> TS9, energy = 0.042071078016
11: 13r_1 + 13_c2h4 -> 13ts_1a, energy = 0.043983399744
12: 13r_2 + 13_c2h4 -> 13ts_2a, energy = 0.0318720288
13: 13r_3 + 13_c2h4 -> 13ts_3a, energy = 0.021991699872
14: 13r_4 + 13_c2h4 -> 13ts_4a, energy = 0.018804496992
15: 13r_5 + 13_c2h4 -> 13ts_5a, energy = 0.010358409360000001
16: 13r_6 + 13_c2h4 -> 13ts_6a, energy = 0.0074899267680000004
17: 13r_7 + 13_c2h4 -> 13ts_7a, energy = 0.020876178864
18: 13r_8 + 13_c2h4 -> 13ts_8a, energy = 0.009402248496
19: 13r_9 + 13_c2h4 -> 13ts_9a, energy = 0.00079680072
20: 02r + 00r -> 02ts, energy = 0.028844186064000004
21: 03r + 00r -> 03ts, energy = 0.026453783904
22: 04r + 00r -> 04ts, energy = 0.036493472975999995
23: 05r + 00r -> 06ts, energy = 0.044302120032
24: 07r + 00r -> 07ts, energy = 0.033943710672
25: 07r + 00r -> 08ts, energy = 0.034421791104
26: 09r + 00r -> 09ts, energy = 0.049879725072