FLP

LA-LB distance (d/Å): 1.729

hydride affinity (ΔG°H⁻/eV):-4.46

proton affinity (ΔG°H⁺/eV):8.16

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): -0.14

CM5 charge of LB (e): -0.20

xyz coordinates: Download

FLP_H₂

LA-LB distance (d/Å): 3.016

Electronic energy of H₂ binding, ΔE = -2.7 kcal/mol

Ethalpy of H₂ binding, ΔH° = 2.3 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = 8.2 kcal/mol

xyz coordinates: Download

FLP_CO₂

LA-LB distance (d/Å): 3.327

Electronic energy of H₂ binding, ΔE = 5.4 kcal/mol

Ethalpy of H₂ binding, ΔH° = 6.0 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = 16.4 kcal/mol

xyz coordinates: Download

FLP_H₂O

LA-LB distance (d/Å): 3.248

Electronic energy of H₂ binding, ΔE = -24.3 kcal/mol

Ethalpy of H₂ binding, ΔH° = -22.9 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -12.8 kcal/mol

xyz coordinates: Download

FLP_H₂CO

LA-LB distance (d/Å): 3.875

Electronic energy of H₂ binding, ΔE = 0.9 kcal/mol

Ethalpy of H₂ binding, ΔH° = 1.4 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = 12.4 kcal/mol

xyz coordinates: Download

FLP_HCOOH

LA-LB distance (d/Å): 3.794

Electronic energy of H₂ binding, ΔE = 10.8 kcal/mol

Ethalpy of H₂ binding, ΔH° = 11.5 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = 22.3 kcal/mol

xyz coordinates: Download

FLP_CH₃OH

LA-LB distance (d/Å): 3.452

Electronic energy of H₂ binding, ΔE = -18.7 kcal/mol

Ethalpy of H₂ binding, ΔH° = -17.3 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -6.1 kcal/mol

xyz coordinates: Download