FLP

LA-LB distance (d/Å):3.225

hydride affinity (ΔG°H⁻/eV) :-2.71

proton affinity (ΔG°H⁺/eV) :7.59

HOMO-LUMO Gap (ΔE_g/eV):6.9

hardness of LA (η/eV):0.127

softness of LA (S/eV):3.925

CM5 charge of LA (e):0.042

CM5 charge of LB (e):-0.006

xyz coordinates: Download

FLP_H₂

LA-LB distance (d/Å): 3.025

Electronic energy of H₂ binding, ΔE = 27.6 kcal/mol

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

Gibbs free energy of H₂ binding, ΔG° = 40.1 kcal/mol

xyz coordinates: Download

FLP_CO₂

LA-LB distance (d/Å): 3.256

Electronic energy of H₂ binding, ΔE = -4.0 kcal/mol

Ethalpy of H₂ binding, ΔH° = -3.0 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = 4.3 kcal/mol

xyz coordinates: Download

FLP_H₂O

LA-LB distance (d/Å):3.266

Electronic energy of H₂ binding, ΔE = -8.7 kcal/mol

Ethalpy of H₂ binding, ΔH° = -7.0 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = 1.7 kcal/mol

xyz coordinates: Download

FLP_H₂CO

LA-LB distance (d/Å): 3.195

Electronic energy of H₂ binding, ΔE = -5.0 kcal/mol

Ethalpy of H₂ binding, ΔH° = -3.7 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = 4.5 kcal/mol

xyz coordinates: Download

FLP_HCOOH

LA-LB distance (d/Å):3.244

Electronic energy of H₂ binding, ΔE = -16.2 kcal/mol

Ethalpy of H₂ binding, ΔH° = -14.8 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -4.2 kcal/mol

xyz coordinates: Download

FLP_CH₃OH

LA-LB distance (d/Å): 3.257

Electronic energy of H₂ binding, ΔE = -10.2 kcal/mol

Ethalpy of H₂ binding, ΔH° = -8.8 kcal/mol

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

xyz coordinates: Download