FLP

LA-LB distance (d/Å): 3.539

hydride affinity (ΔG°H⁻/eV):-4.17

proton affinity (ΔG°H⁺/eV):8.18

HOMO-LUMO Gap (ΔE_g/eV): 6.86

hardness of LA (η/eV):0.126

softness of LA (S/eV):3.967

CM5 charge of LA (e): -0.35

CM5 charge of LB (e): -0.22

xyz coordinates: Download

FLP_H₂

LA-LB distance (d/Å): 3.464

Electronic energy of H₂ binding, ΔE = -17.5 kcal/mol

Ethalpy of H₂ binding, ΔH° = -10.2 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -0.2 kcal/mol

xyz coordinates: Download

FLP_CO₂

LA-LB distance (d/Å): 3.817

Electronic energy of H₂ binding, ΔE = 16.8 kcal/mol

Ethalpy of H₂ binding, ΔH° = 17.9 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = 28.3 kcal/mol

xyz coordinates: Download

FLP_H₂O

LA-LB distance (d/Å): 3.680

Electronic energy of H₂ binding, ΔE = -22.1 kcal/mol

Ethalpy of H₂ binding, ΔH° = -20.7 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -10.8 kcal/mol

xyz coordinates: Download

FLP_H₂CO

LA-LB distance (d/Å): 5.197

Electronic energy of H₂ binding, ΔE = 0.4 kcal/mol

Ethalpy of H₂ binding, ΔH° = 0.5 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = 12.2 kcal/mol

xyz coordinates: Download

FLP_HCOOH

LA-LB distance (d/Å): 3.445

Electronic energy of H₂ binding, ΔE = -9.3 kcal/mol

Ethalpy of H₂ binding, ΔH° = -7.7 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = 3.8 kcal/mol

xyz coordinates: Download

FLP_CH₃OH

LA-LB distance (d/Å): 3.601

Electronic energy of H₂ binding, ΔE = -16.3 kcal/mol

Ethalpy of H₂ binding, ΔH° = -14.2 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -5.6 kcal/mol

xyz coordinates: Download