GMTKN55 ICONF

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

H2S2O7_2 N3H5_1 S4O4_2 SI5H12_1 H2S2O7_3 S8_1 N4H6_1 SI6H12_2 P7H7_2 N3P3H12_1 H4P2O7_1 H2S2O7_1 N3H5_2 SI5H12_3 SI5H12_4 S4O4_1 SI5H12_2 S8_2 N3H5_3 SI6H12_1 N4H6_2 N4H6_3 H4P2O7_4 P7H7_1 N3P3H12_2 H4P2O7_3 H4P2O7_2

Reactions

1: N3H5_1 -> N3H5_2, energy = 0.001434241296

2: N3H5_1 -> N3H5_3, energy = 0.008430151617600001

3: N4H6_1 -> N4H6_2, energy = 0.0002071681872

4: N4H6_1 -> N4H6_3, energy = 0.0037130913552

5: N3P3H12_1 -> N3P3H12_2, energy = 0.019378193510400002

6: SI5H12_1 -> SI5H12_2, energy = 0.000159360144

7: SI5H12_1 -> SI5H12_3, energy = 0.0016414094832000001

8: SI5H12_1 -> SI5H12_4, energy = 0.0055935410544

9: SI6H12_1 -> SI6H12_2, energy = 0.0026931864336

10: P7H7_1 -> P7H7_2, energy = 0.002231042016

11: S4O4_1 -> S4O4_2, energy = 0.006995910321599999

12: S8_1 -> S8_2, energy = 0.0145973891904

13: H2S2O7_1 -> H2S2O7_2, energy = 0.0008764807920000001

14: H2S2O7_1 -> H2S2O7_3, energy = 0.005657285112

15: H4P2O7_1 -> H4P2O7_2, energy = 0.0021194899152

16: H4P2O7_1 -> H4P2O7_3, energy = 0.0058325812704

17: H4P2O7_1 -> H4P2O7_4, energy = 0.006932166264