FLP

LA-LB distance (d/Å): 1.758

hydride affinity (ΔG°H⁻/eV):-4.63

proton affinity (ΔG°H⁺/eV):8.65

HOMO-LUMO Gap (ΔE_g/eV): 8.17

hardness of LA (η/eV):0.150

softness of LA (S/eV):3.332

CM5 charge of LA (e): -0.15

CM5 charge of LB (e): -0.23

xyz coordinates: Download

FLP_H₂

LA-LB distance (d/Å): 2.888

Electronic energy of H₂ binding, ΔE = -9.9 kcal/mol

Ethalpy of H₂ binding, ΔH° = -4.0 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = 3.8 kcal/mol

xyz coordinates: Download

FLP_CO₂

LA-LB distance (d/Å): 2.940

Electronic energy of H₂ binding, ΔE = -3.5 kcal/mol

Ethalpy of H₂ binding, ΔH° = -1.8 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = 10.2 kcal/mol

xyz coordinates: Download

FLP_H₂O

LA-LB distance (d/Å): 2.947

Electronic energy of H₂ binding, ΔE = -25.6 kcal/mol

Ethalpy of H₂ binding, ΔH° = -23.7 kcal/mol

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

xyz coordinates: Download

FLP_H₂CO

LA-LB distance (d/Å): 2.951

Electronic energy of H₂ binding, ΔE = -34.9 kcal/mol

Ethalpy of H₂ binding, ΔH° = -31.4 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -17.7 kcal/mol

xyz coordinates: Download

FLP_HCOOH

LA-LB distance (d/Å): 3.349

Electronic energy of H₂ binding, ΔE = -22.7 kcal/mol

Ethalpy of H₂ binding, ΔH° = -21.1 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -9.7 kcal/mol

xyz coordinates: Download

FLP_CH₃OH

LA-LB distance (d/Å): 1.751

Electronic energy of H₂ binding, ΔE = -5.7 kcal/mol

Ethalpy of H₂ binding, ΔH° = -4.6 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = 3.7 kcal/mol

xyz coordinates: Download