FLP

LA-LB distance (d/Å): 2.173

hydride affinity (ΔG°H⁻/eV):-4.98

proton affinity (ΔG°H⁺/eV):7.22

HOMO-LUMO Gap (ΔE_g/eV): 4.01

hardness of LA (η/eV):0.074

softness of LA (S/eV):6.787

CM5 charge of LA (e): -0.18

CM5 charge of LB (e): 0.12

xyz coordinates: Download

FLP_H₂

LA-LB distance (d/Å): 3.299

Electronic energy of H₂ binding, ΔE = -21.0 kcal/mol

Ethalpy of H₂ binding, ΔH° = -16.7 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -7.2 kcal/mol

xyz coordinates: Download

FLP_CO₂

LA-LB distance (d/Å): 3.178

Electronic energy of H₂ binding, ΔE = -14.4 kcal/mol

Ethalpy of H₂ binding, ΔH° = -13.2 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -0.7 kcal/mol

xyz coordinates: Download

FLP_H₂O

LA-LB distance (d/Å): 3.321

Electronic energy of H₂ binding, ΔE = -34.0 kcal/mol

Ethalpy of H₂ binding, ΔH° = -33.1 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -20.9 kcal/mol

xyz coordinates: Download

FLP_H₂CO

LA-LB distance (d/Å):3.268

Electronic energy of H₂ binding, ΔE = -44.7 kcal/mol

Ethalpy of H₂ binding, ΔH° = -42.1 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -28.5 kcal/mol

xyz coordinates: Download

FLP_HCOOH

LA-LB distance (d/Å): 3.685

Electronic energy of H₂ binding, ΔE = -37.8 kcal/mol

Ethalpy of H₂ binding, ΔH° = -37.3 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -22.6 kcal/mol

xyz coordinates: Download

FLP_CH₃OH

LA-LB distance (d/Å): 2.934

Electronic energy of H₂ binding, ΔE = -22.2 kcal/mol

Ethalpy of H₂ binding, ΔH° = -21.6 kcal/mol

Gibbs free energy of H₂ binding, ΔG° = -9.3 kcal/mol

xyz coordinates: Download