FLP

LA-LB distance (d/Å): 1.727

hydride affinity (ΔG°H⁻/eV):-4.39

proton affinity (ΔG°H⁺/eV):8.40

HOMO-LUMO Gap (ΔE_g/eV): 8.21

hardness of LA (η/eV):0.151

softness of LA (S/eV):3.313

CM5 charge of LA (e): -0.16

CM5 charge of LB (e): -0.23

xyz coordinates: Download

FLP_H₂

LA-LB distance (d/Å): 2.958

Electronic energy of H₂ binding, ΔE = -9.8 kcal/mol

Ethalpy of H₂ binding, ΔH° = -4.1 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = 3.0 kcal/mol

xyz coordinates: Download

FLP_CO₂

LA-LB distance (d/Å): 2.994

Electronic energy of H₂ binding, ΔE = -6.6 kcal/mol

Ethalpy of H₂ binding, ΔH° =-5.1 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = 7.2 kcal/mol

xyz coordinates: Download

FLP_H₂O

LA-LB distance (d/Å): 3.020

Electronic energy of H₂ binding, ΔE = -27.2 kcal/mol

Ethalpy of H₂ binding, ΔH° = -25.1 kcal/mol

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

xyz coordinates: Download

FLP_H₂CO

LA-LB distance (d/Å):3.291

Electronic energy of H₂ binding, ΔE = 5.2 kcal/mol

Ethalpy of H₂ binding, ΔH° = 6.3 kcal/mol

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

xyz coordinates: Download

FLP_HCOOH

LA-LB distance (d/Å):3.056

Electronic energy of H₂ binding, ΔE = -28.7 kcal/mol

Ethalpy of H₂ binding, ΔH° = -26.9 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -16.3 kcal/mol

xyz coordinates: Download

FLP_CH₃OH

LA-LB distance (d/Å): 3.021

Electronic energy of H₂ binding, ΔE = -28.1 kcal/mol

Ethalpy of H₂ binding, ΔH° = -26.6 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -14.1 kcal/mol

xyz coordinates: Download