FLP

LA-LB distance (d/Å): 1.781

hydride affinity (ΔG°H⁻/eV):-4.46

proton affinity (ΔG°H⁺/eV):8.08

HOMO-LUMO Gap (ΔE_g/eV): 8.27

hardness of LA (η/eV):0.152

softness of LA (S/eV):3.290

CM5 charge of LA (e): -0.15

CM5 charge of LB (e): -0.24

xyz coordinates: Download

FLP_H₂

LA-LB distance (d/Å): 2.960

Electronic energy of H₂ binding, ΔE = -14.9 kcal/mol

Ethalpy of H₂ binding, ΔH° = -9.2 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -2.1 kcal/mol

xyz coordinates: Download

FLP_CO₂

LA-LB distance (d/Å): 2.958

Electronic energy of H₂ binding, ΔE = -7.4 kcal/mol

Ethalpy of H₂ binding, ΔH° = -5.7 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = 6.4 kcal/mol

xyz coordinates: Download

FLP_H₂O

LA-LB distance (d/Å): 3.040

Electronic energy of H₂ binding, ΔE = -33.3 kcal/mol

Ethalpy of H₂ binding, ΔH° = -31.1 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -20.0 kcal/mol

xyz coordinates: Download

FLP_H₂CO

LA-LB distance (d/Å):3.380

Electronic energy of H₂ binding, ΔE = 0.3 kcal/mol

Ethalpy of H₂ binding, ΔH° = 1.3 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = 12.9 kcal/mol

xyz coordinates: Download

FLP_HCOOH

LA-LB distance (d/Å):3.239

Electronic energy of H₂ binding, ΔE = -34.1 kcal/mol

Ethalpy of H₂ binding, ΔH° = -31.8 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -18.0 kcal/mol

xyz coordinates: Download

FLP_CH₃OH

LA-LB distance (d/Å): 3.039

Electronic energy of H₂ binding, ΔE = -34.4 kcal/mol

Ethalpy of H₂ binding, ΔH° = -32.8 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -20.2 kcal/mol

xyz coordinates: Download