FLP

LA-LB distance (d/Å): 1.753

hydride affinity (ΔG°H⁻/eV):-3.95

proton affinity (ΔG°H⁺/eV):8.47

HOMO-LUMO Gap (ΔE_g/eV): 8.51

hardness of LA (η/eV):0.156

softness of LA (S/eV):3.196

CM5 charge of LA (e): -0.11

CM5 charge of LB (e): -0.24

xyz coordinates: Download

FLP_H₂

LA-LB distance (d/Å): 2.978

Electronic energy of H₂ binding, ΔE = -10.0 kcal/mol

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

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

xyz coordinates: Download

FLP_CO₂

LA-LB distance (d/Å): 2.917

Electronic energy of H₂ binding, ΔE = -3.2 kcal/mol

Ethalpy of H₂ binding, ΔH° = -1.4 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = 10.7 kcal/mol

xyz coordinates: Download

FLP_H₂O

LA-LB distance (d/Å): 2.901

Electronic energy of H₂ binding, ΔE = -29.1 kcal/mol

Ethalpy of H₂ binding, ΔH° = -26.1 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -15.4 kcal/mol

xyz coordinates: Download

FLP_H₂CO

LA-LB distance (d/Å): 2.950

Electronic energy of H₂ binding, ΔE = -35.8 kcal/mol

Ethalpy of H₂ binding, ΔH° = -31.9 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -18.3 kcal/mol

xyz coordinates: Download

FLP_HCOOH

LA-LB distance (d/Å): 2.935

Electronic energy of H₂ binding, ΔE = -30.9 kcal/mol

Ethalpy of H₂ binding, ΔH° = -28.3 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -16.5 kcal/mol

xyz coordinates: Download

FLP_CH₃OH

LA-LB distance (d/Å): 2.913

Electronic energy of H₂ binding, ΔE = -30.7 kcal/mol

Ethalpy of H₂ binding, ΔH° = -28.6 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -16.9 kcal/mol

xyz coordinates: Download