FLP

LA-LB distance (d/Å): 2.991

hydride affinity (ΔG°H⁻/eV):-5.07

proton affinity (ΔG°H⁺/eV):8.73

HOMO-LUMO Gap (ΔE_g/eV): 5.51

hardness of LA (η/eV):0.101

softness of LA (S/eV):4.941

CM5 charge of LA (e): -0.06

CM5 charge of LB (e): -0.29

xyz coordinates: Download

FLP_H₂

LA-LB distance (d/Å): 2.858

Electronic energy of H₂ binding, ΔE = -3.8 kcal/mol

Ethalpy of H₂ binding, ΔH° = 1.9 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = 10.5 kcal/mol

xyz coordinates: Download

FLP_CO₂

LA-LB distance (d/Å): 2.934

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

Ethalpy of H₂ binding, ΔH° = 5.2 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = 19.4 kcal/mol

xyz coordinates: Download

FLP_H₂O

LA-LB distance (d/Å): 2.971

Electronic energy of H₂ binding, ΔE = -23.7 kcal/mol

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

Gibbs free energy of H₂ binding, ΔG° = -9.4 kcal/mol

xyz coordinates: Download

FLP_H₂CO

LA-LB distance (d/Å):2.932

Electronic energy of H₂ binding, ΔE = -25.9 kcal/mol

Ethalpy of H₂ binding, ΔH° = -22.3 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -5.9 kcal/mol

xyz coordinates: Download

FLP_HCOOH

LA-LB distance (d/Å): 3.250

Electronic energy of H₂ binding, ΔE = -22.3 kcal/mol

Ethalpy of H₂ binding, ΔH° = -21.0 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -5.6 kcal/mol

xyz coordinates: Download

FLP_CH₃OH

LA-LB distance (d/Å): 3.004

Electronic energy of H₂ binding, ΔE = -24.0 kcal/mol

Ethalpy of H₂ binding, ΔH° = -23.0 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -8.9 kcal/mol

xyz coordinates: Download