FLP

LA-LB distance (d/Å): 3.011

hydride affinity (ΔG°H⁻/eV):-4.34

proton affinity (ΔG°H⁺/eV):7.87

HOMO-LUMO Gap (ΔE_g/eV): 6.36

hardness of LA (η/eV):0.117

softness of LA (S/eV):4.278

CM5 charge of LA (e): -0.05

CM5 charge of LB (e): -0.33

xyz coordinates: Download

FLP_H₂

LA-LB distance (d/Å): 2.959

Electronic energy of H₂ binding, ΔE = -14.0 kcal/mol

Ethalpy of H₂ binding, ΔH° = -7.5 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = 1.4 kcal/mol

xyz coordinates: Download

FLP_CO₂

LA-LB distance (d/Å):3.049

Electronic energy of H₂ binding, ΔE = 7.0 kcal/mol

Ethalpy of H₂ binding, ΔH° = 9.7 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = 23.1 kcal/mol

xyz coordinates: Download

FLP_H₂O

LA-LB distance (d/Å): 3.051

Electronic energy of H₂ binding, ΔE = -38.9 kcal/mol

Ethalpy of H₂ binding, ΔH° = -35.6 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -23.6 kcal/mol

xyz coordinates: Download

FLP_H₂CO

LA-LB distance (d/Å): 3.343

Electronic energy of H₂ binding, ΔE = 1.9 kcal/mol

Ethalpy of H₂ binding, ΔH° = 3.9 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = 16.5 kcal/mol

xyz coordinates: Download

FLP_HCOOH

LA-LB distance (d/Å):3.096

Electronic energy of H₂ binding, ΔE = -43.9 kcal/mol

Ethalpy of H₂ binding, ΔH° = -41.0 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -27.9 kcal/mol

xyz coordinates: Download

FLP_CH₃OH

LA-LB distance (d/Å): 3.042

Electronic energy of H₂ binding, ΔE = -41.3 kcal/mol

Ethalpy of H₂ binding, ΔH° = -38.6 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -25.8 kcal/mol

xyz coordinates: Download