FLP

LA-LB distance (d/Å):1.620

hydride affinity (ΔG°H⁻/eV) :-4.33

proton affinity (ΔG°H⁺/eV) :8.64

HOMO-LUMO Gap (ΔE_g/eV):7.1

hardness of LA (η/eV):0.131

softness of LA (S/eV):3.807

CM5 charge of LA (e):-0.157

CM5 charge of LB (e):-0.216

xyz coordinates: Download

FLP_H₂

LA-LB distance (d/Å):2.898

Electronic energy of H₂ binding, ΔE = -3.0 kcal/mol

Ethalpy of H₂ binding, ΔH° = 2.8 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = 9.2 kcal/mol

xyz coordinates: Download

FLP_CO₂

LA-LB distance (d/Å): 2.767

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

Ethalpy of H₂ binding, ΔH° = -2.3 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = 10.0 kcal/mol

xyz coordinates: Download

FLP_H₂O

LA-LB distance (d/Å): 2.861

Electronic energy of H₂ binding, ΔE = -24.1 kcal/mol

Ethalpy of H₂ binding, ΔH° = -22.2 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -11.6 kcal/mol

xyz coordinates: Download

FLP_H₂CO

LA-LB distance (d/Å):2.799

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

Ethalpy of H₂ binding, ΔH° = -25.4 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -10.9 kcal/mol

xyz coordinates: Download

FLP_HCOOH

LA-LB distance (d/Å):3.158

Electronic energy of H₂ binding, ΔE = -32.7 kcal/mol

Ethalpy of H₂ binding, ΔH° = -30.9 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -17.8 kcal/mol

xyz coordinates: Download

FLP_CH₃OH

LA-LB distance (d/Å):2.973

Electronic energy of H₂ binding, ΔE = -20.9 kcal/mol

Ethalpy of H₂ binding, ΔH° = -19.7 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -8.1 kcal/mol

xyz coordinates: Download