FLP

LA-LB distance (d/Å): 4.703

hydride affinity (ΔG°H⁻/eV):-6.97

proton affinity (ΔG°H⁺/eV):8.09

HOMO-LUMO Gap (ΔE_g/eV): 4.54

hardness of LA (η/eV):0.083

softness of LA (S/eV):5.996

CM5 charge of LA (e): -0.06

CM5 charge of LB (e): -0.37

xyz coordinates: Download

FLP_H₂

LA-LB distance (d/Å): 4.756

Electronic energy of H₂ binding, ΔE = -55.9 kcal/mol

Ethalpy of H₂ binding, ΔH° = -48.5 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -37.9 kcal/mol

xyz coordinates: Download

FLP_CO₂

LA-LB distance (d/Å): 4.711

Electronic energy of H₂ binding, ΔE = -19.7 kcal/mol

Ethalpy of H₂ binding, ΔH° = -17.9 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -6.5 kcal/mol

xyz coordinates: Download

FLP_H₂O

LA-LB distance (d/Å): 4.941

Electronic energy of H₂ binding, ΔE = -48.6 kcal/mol

Ethalpy of H₂ binding, ΔH° = -45.5 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -33.3 kcal/mol

xyz coordinates: Download

FLP_H₂CO

LA-LB distance (d/Å): 4.429

Electronic energy of H₂ binding, ΔE = -50.2 kcal/mol

Ethalpy of H₂ binding, ΔH° = -46.7 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -32.1 kcal/mol

xyz coordinates: Download

FLP_HCOOH

LA-LB distance (d/Å): 4.818

Electronic energy of H₂ binding, ΔE = -41.0 kcal/mol

Ethalpy of H₂ binding, ΔH° = -38.9 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -25.0 kcal/mol

xyz coordinates: Download

FLP_CH₃OH

LA-LB distance (d/Å): 3.995

Electronic energy of H₂ binding, ΔE = -67.8 kcal/mol

Ethalpy of H₂ binding, ΔH° = -64.2 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -48.9 kcal/mol

xyz coordinates: Download