FLP

LA-LB distance (d/Å): 3.075

hydride affinity (ΔG°H⁻/eV):-3.21

proton affinity (ΔG°H⁺/eV):7.07

HOMO-LUMO Gap (ΔE_g/eV): 6.77

hardness of LA (η/eV):0.124

softness of LA (S/eV):4.020

CM5 charge of LA (e): -0.02

CM5 charge of LB (e): -0.40

xyz coordinates: Download

FLP_H₂

LA-LB distance (d/Å): 3.144

Electronic energy of H₂ binding, ΔE = -16.4 kcal/mol

Ethalpy of H₂ binding, ΔH° = -10.8 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -0.8 kcal/mol

xyz coordinates: Download

FLP_CO₂

LA-LB distance (d/Å): 2.797

Electronic energy of H₂ binding, ΔE = -18.1 kcal/mol

Ethalpy of H₂ binding, ΔH° = -16.1 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -1.3 kcal/mol

xyz coordinates: Download

FLP_H₂O

LA-LB distance (d/Å): 3.093

Electronic energy of H₂ binding, ΔE = -33.3 kcal/mol

Ethalpy of H₂ binding, ΔH° = -30.7 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -17.7 kcal/mol

xyz coordinates: Download

FLP_H₂CO

LA-LB distance (d/Å): 2.844

Electronic energy of H₂ binding, ΔE = -34.4 kcal/mol

Ethalpy of H₂ binding, ΔH° = -30.5 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -13.9 kcal/mol

xyz coordinates: Download

FLP_HCOOH

LA-LB distance (d/Å): 3.073

Electronic energy of H₂ binding, ΔE = -50.6 kcal/mol

Ethalpy of H₂ binding, ΔH° = -48.1 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -33.1 kcal/mol

xyz coordinates: Download

FLP_CH₃OH

LA-LB distance (d/Å):

Electronic energy of H₂ binding, ΔE = -34.6 kcal/mol

Ethalpy of H₂ binding, ΔH° = -32.7 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -18.1 kcal/mol

xyz coordinates: Download