Bak2000 reactions

Database of closed-shell small-molecule reactions

References

Bak et al., 2001: https://doi.org/10.1063/1.481544

Molecules

F2, energy = -0.06221672916792047 H2, energy = -0.17445822239408812 HF, energy = -0.2259227124165516 CH2, energy = -0.2883489255210644 HNO, energy = -0.3281280206805233 N2, energy = -0.3642278161536516 H2O, energy = -0.3714645339632046 CO, energy = -0.41390217071796254 H2O2, energy = -0.4292173508822851 NH3, energy = -0.4752923905360551 HCN, energy = -0.500000068657408 CH2O, energy = -0.5966788097941894 CO2, energy = -0.6217711765991029 C2H2, energy = -0.6466731034616595 CH4, energy = -0.6700934075726814 C2H4, energy = -0.8988079695441819

Reactions

1: CO + H2 -> CH2O (1), energy = -0.00831841668213873

2: N2 + 3H2 -> 2NH3 (2), energy = -0.06298229773619424

3: C2H2 + H2 -> C2H4 (3), energy = -0.07767664368843419

4: CO2 + 4H2 -> CH4 + 2H2O (4), energy = -0.09341840932363532

5: CH2O + 2H2 -> CH4 + H2O (5), energy = -0.09596268695352045

6: CO + 3H2 -> CH4 + H2O (6), energy = -0.10428110363565918

7: HCN + 3H2 -> CH4 + NH3 (7), energy = -0.12201106226906422

8: H2O2 + H2 -> 2H2O (8), energy = -0.139253494650036

9: HNO + 2H2 -> H2O + NH3 (9), energy = -0.16971245903056015

10: C2H2 + 3H2 -> 2CH4 (10), energy = -0.17013904450143902

11: CH2 + H2 -> CH4 (11), energy = -0.2072862596575289

12: F2 + H2 -> 2HF (12), energy = -0.21517047327109462

13: 2CH2 -> C2H4 (13), energy = -0.32211011850205307

Preamble

angstrom