GMTKN55 WCPT18

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 ts9h2o ts8h2o ts3h2o ts5 ts2 ts7h2o ts3 ts4 ts6h2o reac2 reac5 reac4 ts2h2o reac3 ts5h2o ts1h2o ts4h2o ts8 ts1 ts6 ts7 ts9 reac8 reac6 reac1 reac7 reac9

Reactions

1: reac1 -> ts1, energy = 0.0585807889344

2: reac2 -> ts2, energy = 0.057704308142400004

3: reac3 -> ts3, energy = 0.097130007768

4: reac4 -> ts4, energy = 0.0757279404288

5: reac5 -> ts5, energy = 0.10466774257920002

6: reac6 -> ts6, energy = 0.1294641809856

7: reac7 -> ts7, energy = 0.05099524608

8: reac8 -> ts8, energy = 0.0461666337168

9: reac9 -> ts9, energy = 0.09370376467199999

10: reac1 + h2o -> ts1h2o, energy = 0.008605447776

11: reac2 + h2o -> ts2h2o, energy = 0.0042708518592

12: reac3 + h2o -> ts3h2o, energy = 0.0458638494432

13: reac4 + h2o -> ts4h2o, energy = 0.0138324604992

14: reac5 + h2o -> ts5h2o, energy = 0.054007152801600004

15: reac6 + h2o -> ts6h2o, energy = 0.0950264538672

16: reac7 + h2o -> ts7h2o, energy = 0.0092906963952

17: reac8 + h2o -> ts8h2o, energy = 0.0056413490976000005

18: reac9 + h2o -> ts9h2o, energy = 0.0529394398368