FLP

LA-LB distance (d/Å): 1.716

hydride affinity (ΔG°H⁻/eV):-4.37

proton affinity (ΔG°H⁺/eV):8.40

HOMO-LUMO Gap (ΔE_g/eV): 8.05

hardness of LA (η/eV):0.148

softness of LA (S/eV):3.379

CM5 charge of LA (e): -0.16

CM5 charge of LB (e): -0.23

xyz coordinates: Download

FLP_H₂

LA-LB distance (d/Å): 2.867

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

Ethalpy of H₂ binding, ΔH° = 0.5 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = 6.1 kcal/mol

xyz coordinates: Download

FLP_CO₂

LA-LB distance (d/Å): 3.056

Electronic energy of H₂ binding, ΔE = 3.9 kcal/mol

Ethalpy of H₂ binding, ΔH° = 5.0 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = 15.0 kcal/mol

xyz coordinates: Download

FLP_H₂O

LA-LB distance (d/Å): 3.070

Electronic energy of H₂ binding, ΔE = -24.3 kcal/mol

Ethalpy of H₂ binding, ΔH° = -22.4 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -13.2 kcal/mol

xyz coordinates: Download

FLP_H₂CO

LA-LB distance (d/Å):3.045

Electronic energy of H₂ binding, ΔE = -27.9 kcal/mol

Ethalpy of H₂ binding, ΔH° = -24.4 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -12.2 kcal/mol

xyz coordinates: Download

FLP_HCOOH

LA-LB distance (d/Å):3.317

Electronic energy of H₂ binding, ΔE = -6.7 kcal/mol

Ethalpy of H₂ binding, ΔH° = -7.1 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = 2.2 kcal/mol

xyz coordinates: Download

FLP_CH₃OH

LA-LB distance (d/Å): 3.111

Electronic energy of H₂ binding, ΔE = -23.0 kcal/mol

Ethalpy of H₂ binding, ΔH° = -21.7 kcal/mol

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

xyz coordinates: Download