FLP

LA-LB distance (d/Å): 2.612

hydride affinity (ΔG°H⁻/eV):-3.53

proton affinity (ΔG°H⁺/eV):7.56

HOMO-LUMO Gap (ΔE_g/eV): 6.33

hardness of LA (η/eV):0.116

softness of LA (S/eV):4.296

CM5 charge of LA (e): 0.22

CM5 charge of LB (e): 0.04

xyz coordinates: Download

FLP_H₂

LA-LB distance (d/Å): 2.626

Electronic energy of H₂ binding, ΔE = -4.1 kcal/mol

Ethalpy of H₂ binding, ΔH° = -2.9 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = 3.2 kcal/mol

xyz coordinates: Download

FLP_CO₂

LA-LB distance (d/Å): 3.566

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

Ethalpy of H₂ binding, ΔH° = -8.4 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = 4.7 kcal/mol

xyz coordinates: Download

FLP_H₂O

LA-LB distance (d/Å): 3.514

Electronic energy of H₂ binding, ΔE = -19.3 kcal/mol

Ethalpy of H₂ binding, ΔH° = -19.4 kcal/mol

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

xyz coordinates: Download

FLP_H₂CO

LA-LB distance (d/Å):3.556

Electronic energy of H₂ binding, ΔE = -15.8 kcal/mol

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

Gibbs free energy of H₂ binding, ΔG° = -1.7 kcal/mol

xyz coordinates: Download

FLP_HCOOH

LA-LB distance (d/Å):3.675

Electronic energy of H₂ binding, ΔE = -37.1 kcal/mol

Ethalpy of H₂ binding, ΔH° = -37.3 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -26.3 kcal/mol

xyz coordinates: Download

FLP_CH₃OH

LA-LB distance (d/Å):3.527

Electronic energy of H₂ binding, ΔE = -21.6 kcal/mol

Ethalpy of H₂ binding, ΔH° = -20.1 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -7.1 kcal/mol

xyz coordinates: Download