GMTKN55 INV24

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

Molecules

H2O PCl3_TS H2S Thioether PMe3_TS Tetrabenzopyracylene Sumanene BN_Corannulene_TS BN_Corannulene Pentahelicene Corannulene BN_Sumanene Triindenotriphenylene Hexahelicene_TS Tetrahelicene SO2 Dibenzocycloheptene_TS Tetrahelicene_TS PH2Ph_TS NCl3_TS PPh3_TS Dibenzocarbazole NMe3_TS PCl3 Ether_TS PMe3 Pentahelicene_TS Ether H2O_TS Dibenzocycloheptene NMe3 NCl3 H2S_TS Hexahelicene Tetrabenzopyracylene_TS Thioether_TS PPh3 SO2_TS Triazasumanene Dibenzocarbazole_TS Methinecyanine Corannulene_TS Sumanene_TS PH2Ph Triazasumanene_TS Methinecyanine_TS Triindenotriphenylene_TS BN_Sumanene_TS

Reactions

1: H2O -> H2O_TS, energy = 0.050517165648

2: H2S -> H2S_TS, energy = 0.110436579792

3: SO2 -> SO2_TS, energy = 0.096572247264

4: Ether -> Ether_TS, energy = 0.05896325328

5: Thioether -> Thioether_TS, energy = 0.11824522684800001

6: NMe3 -> NMe3_TS, energy = 0.015457933968

7: NCl3 -> NCl3_TS, energy = 0.030119067216

8: PMe3 -> PMe3_TS, energy = 0.068843582208

9: PCl3 -> PCl3_TS, energy = 0.12701003476800002

10: PH2Ph -> PH2Ph_TS, energy = 0.049720364928

11: PPh3 -> PPh3_TS, energy = 0.046692522192

12: Dibenzocycloheptene -> Dibenzocycloheptene_TS, energy = 0.016414094832

13: Tetrahelicene -> Tetrahelicene_TS, energy = 0.00717120648

14: Pentahelicene -> Pentahelicene_TS, energy = 0.039361955568

15: Hexahelicene -> Hexahelicene_TS, energy = 0.059919414144000004

16: Dibenzocarbazole -> Dibenzocarbazole_TS, energy = 0.006533765903999999

17: Methinecyanine -> Methinecyanine_TS, energy = 0.020876178864

18: Corannulene -> Corannulene_TS, energy = 0.017848336128

19: BN_Corannulene -> BN_Corannulene_TS, energy = 0.009880328928

20: Sumanene -> Sumanene_TS, energy = 0.033943710672

21: Triazasumanene -> Triazasumanene_TS, energy = 0.067409340912

22: BN_Sumanene -> BN_Sumanene_TS, energy = 0.043345959168

23: Tetrabenzopyracylene -> Tetrabenzopyracylene_TS, energy = 0.013386252096000001

24: Triindenotriphenylene -> Triindenotriphenylene_TS, energy = 0.10932105878399999