FLP

LA-LB distance (d/Å): 2.671

hydride affinity (ΔG°H⁻/eV):-4.35

proton affinity (ΔG°H⁺/eV):7.68

HOMO-LUMO Gap (ΔE_g/eV): 4.20

hardness of LA (η/eV):0.077

softness of LA (S/eV):6.475

CM5 charge of LA (e): -0.07

CM5 charge of LB (e): 0.00

xyz coordinates: Download

FLP_H₂

LA-LB distance (d/Å): 2.661

Electronic energy of H₂ binding, ΔE = -18.2 kcal/mol

Ethalpy of H₂ binding, ΔH° = -12.9 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -2.0 kcal/mol

xyz coordinates: Download

FLP_CO₂

LA-LB distance (d/Å): 2.489

Electronic energy of H₂ binding, ΔE = -8.1 kcal/mol

Ethalpy of H₂ binding, ΔH° = -5.7 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = 8.7 kcal/mol

xyz coordinates: Download

FLP_H₂O

LA-LB distance (d/Å): 2.623

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

Ethalpy of H₂ binding, ΔH° = -15.4 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -1.9 kcal/mol

xyz coordinates: Download

FLP_H₂CO

LA-LB distance (d/Å): 2.467

Electronic energy of H₂ binding, ΔE = -35.0 kcal/mol

Ethalpy of H₂ binding, ΔH° = -31.0 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -15.1 kcal/mol

xyz coordinates: Download

FLP_HCOOH

LA-LB distance (d/Å): 2.659

Electronic energy of H₂ binding, ΔE = -10.6 kcal/mol

Ethalpy of H₂ binding, ΔH° = -8.7 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = 5.3 kcal/mol

xyz coordinates: Download

FLP_CH₃OH

LA-LB distance (d/Å): 2.657

Electronic energy of H₂ binding, ΔE = -16.8 kcal/mol

Ethalpy of H₂ binding, ΔH° = -14.2 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = 0.3 kcal/mol

xyz coordinates: Download