GMTKN30 WATER27

References

GMTKN30: https://www.chemie.uni-bonn.de/grimme/de/software/gmtkn/gmtkn30

L. Goerigk, and S. Grimme in Phys. J. Chem. Theory Comput., 2011: https://doi.org/10.1021/ct100466k

Molecules

H3OpH2O6OHm OHmH2O2 H3OpH2O2 H3OpH2O62d H2O6c H3OpH2O63d H2O20es H2O5 OHmH2O6 OHmH2O5 H2O8s4 H2O2 H2O3 H2O6c2 OHmH2O4cs H2O6b H3OpH2O H2O6 H2O OHmH2O3 OHmH2O H2O20fc OHmH2O4c4 OHm H2O4 H3OpH2O3 H2O20 H2O8d2d H2O20fs H3Op

Reactions

1: H2O2 -> 2H2O, energy = 0.0079839432144

2: H2O3 -> 3H2O, energy = 0.025178902752

3: H2O4 -> 4H2O, energy = 0.043664679456

4: H2O5 -> 5H2O, energy = 0.057210291696

5: H2O6 -> 6H2O, energy = 0.07330566624

6: H2O6c -> 6H2O, energy = 0.07298694595199999

7: H2O6b -> 6H2O, energy = 0.072190145232

8: H2O6c2 -> 6H2O, energy = 0.07059654379199999

9: H2O8d2d -> 8H2O, energy = 0.115695464544

10: H2O8s4 -> 8H2O, energy = 0.115695464544

11: H2O20 -> 20H2O, energy = 0.318879648144

12: H2O20fc -> 20H2O, energy = 0.338799666144

13: H2O20fs -> 20H2O, energy = 0.3426243096

14: H2O20es -> 20H2O, energy = 0.34724575377600003

15: H3OpH2O -> H3Op + H2O, energy = 0.05338564824

16: H3OpH2O2 -> H3Op + 2H2O, energy = 0.09067592193599999

17: H3OpH2O3 -> H3Op + 3H2O, energy = 0.12191051016

18: H3OpH2O63d -> H3Op + 6H2O, energy = 0.187726249632

19: H3OpH2O62d -> H3Op + 6H2O, energy = 0.18310480545600002

20: OHmH2O -> OHm + H2O, energy = 0.042389798304000005

21: OHmH2O2 -> OHm + 2H2O, energy = 0.077130309696

22: OHmH2O3 -> OHm + 3H2O, energy = 0.107727457344

23: OHmH2O4c4 -> OHm + 4H2O, energy = 0.135137402112

24: OHmH2O4cs -> OHm + 4H2O, energy = 0.135137402112

25: OHmH2O5 -> OHm + 5H2O, energy = 0.160475665008

26: OHmH2O6 -> OHm + 6H2O, energy = 0.184379686608

27: H2O8s4 -> H3OpH2O6OHm, energy = 0.04541764104