Bak2000 atomisations

Database of atomisations of closed-shell small-molecules

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 H, energy = 0.0 C, energy = 0.0 N, energy = 0.0 O, energy = 0.0 F, energy = 0.0

Reactions

F2: F2 -> 2F (F2), energy = 0.06221672916792047

H2: H2 -> 2H (H2), energy = 0.17445822239408812

HF: HF -> H + F (HF), energy = 0.2259227124165516

CH2: CH2 -> C + 2H (CH2), energy = 0.2883489255210644

HNO: HNO -> H + N + O (HNO), energy = 0.3281280206805233

N2: N2 -> 2N (N2), energy = 0.3642278161536516

H2O: H2O -> 2H + O (H2O), energy = 0.3714645339632046

CO: CO -> C + O (CO), energy = 0.41390217071796254

H2O2: H2O2 -> 2H + 2O (H2O2), energy = 0.4292173508822851

NH3: NH3 -> N + 3H (NH3), energy = 0.4752923905360551

HCN: HCN -> H + C + N (HCN), energy = 0.500000068657408

CH2O: CH2O -> C + 2H + O (CH2O), energy = 0.5966788097941894

CO2: CO2 -> C + 2O (CO2), energy = 0.6217711765991029

C2H2: C2H2 -> 2C + 2H (C2H2), energy = 0.6466731034616595

CH4: CH4 -> C + 4H (CH4), energy = 0.6700934075726814

C2H4: C2H4 -> 2C + 4H (C2H4), energy = 0.8988079695441819

Preamble

angstrom