FLP

LA-LB distance (d/Å): 3.518

hydride affinity (ΔG°H⁻/eV):-4.92

proton affinity (ΔG°H⁺/eV): 7.62

HOMO-LUMO Gap (ΔE_g/eV): 5.13

hardness of LA (η/eV):0.094

softness of LA (S/eV): 5.308

CM5 charge of LA (e): -0.07

CM5 charge of LB (e): -0.33

xyz coordinates: Download

FLP_H₂

LA-LB distance (d/Å): 3.242

Electronic energy of H₂ binding, ΔE = -23.5 kcal/mol

Ethalpy of H₂ binding, ΔH° = -17.1 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -7.7 kcal/mol

xyz coordinates: Download

FLP_CO₂

LA-LB distance (d/Å): 3.402

Electronic energy of H₂ binding, ΔE = -7.3 kcal/mol

Ethalpy of H₂ binding, ΔH° = -5.1 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = 9.0 kcal/mol

xyz coordinates: Download

FLP_H₂O

LA-LB distance (d/Å): 3.388

Electronic energy of H₂ binding, ΔE = -40.9 kcal/mol

Ethalpy of H₂ binding, ΔH° = -38.2 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -25.1 kcal/mol

xyz coordinates: Download

FLP_H₂CO

LA-LB distance (d/Å): 3.711

Electronic energy of H₂ binding, ΔE = -10.2 kcal/mol

Ethalpy of H₂ binding, ΔH° = -8.3 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = 4.8 kcal/mol

xyz coordinates: Download

FLP_HCOOH

LA-LB distance (d/Å): 3.558

Electronic energy of H₂ binding, ΔE = -48.8 kcal/mol

Ethalpy of H₂ binding, ΔH° = -45.9 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -31.6 kcal/mol

xyz coordinates: Download

FLP_CH₃OH

LA-LB distance (d/Å): 3.394

Electronic energy of H₂ binding, ΔE = -39.6 kcal/mol

Ethalpy of H₂ binding, ΔH° = -37.6 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -23.0 kcal/mol

xyz coordinates: Download