FLP

LA-LB distance (d/Å): 2.978

hydride affinity (ΔG°H⁻/eV):-3.67

proton affinity (ΔG°H⁺/eV):4.27

HOMO-LUMO Gap (ΔE_g/eV): 6.50

hardness of LA (η/eV):0.119

softness of LA (S/eV):4.186

CM5 charge of LA (e): -0.16

CM5 charge of LB (e): -0.33

xyz coordinates: Download

FLP_H₂

LA-LB distance (d/Å): 3.177

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

Ethalpy of H₂ binding, ΔH° = 11.5 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = 21.5 kcal/mol

xyz coordinates: Download

FLP_CO₂

LA-LB distance (d/Å): 3.090

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

Ethalpy of H₂ binding, ΔH° = 11.3 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = 26.8 kcal/mol

xyz coordinates: Download

FLP_H₂O

LA-LB distance (d/Å): 3.045

Electronic energy of H₂ binding, ΔE = -28.9 kcal/mol

Ethalpy of H₂ binding, ΔH° = -26.0 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -13.4 kcal/mol

xyz coordinates: Download

FLP_H₂CO

LA-LB distance (d/Å): 3.174

Electronic energy of H₂ binding, ΔE = -9.6 kcal/mol

Ethalpy of H₂ binding, ΔH° = -6.5 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = 6.7 kcal/mol

xyz coordinates: Download

FLP_HCOOH

LA-LB distance (d/Å):3.198

Electronic energy of H₂ binding, ΔE = -36.0 kcal/mol

Ethalpy of H₂ binding, ΔH° = -32.0 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -17.4 kcal/mol

xyz coordinates: Download

FLP_CH₃OH

LA-LB distance (d/Å): 3.035

Electronic energy of H₂ binding, ΔE = -32.2 kcal/mol

Ethalpy of H₂ binding, ΔH° = -29.8 kcal/mol

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

xyz coordinates: Download