FLPID: 0BP13071
FLP
LA-LB distance (d/Å):2.792
hydride affinity (ΔG°H−/eV) :-5.29
proton affinity (ΔG°H+/eV) :8.92
HOMO-LUMO Gap (ΔEg/eV):6.1
hardness of LA (η/eV):0.111
softness of LA (S/eV):4.485
CM5 charge of LA (e):-0.051
CM5 charge of LB (e):0.024
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):2.718
Electronic energy of H2 binding, ΔE = -2.6 kcal/mol
Ethalpy of H2 binding, ΔH° = 1.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 10.9 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):2.658
Electronic energy of H2 binding, ΔE = -5.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -4.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 9.5 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):2.865
Electronic energy of H2 binding, ΔE = -18.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -16.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -2.7 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):2.657
Electronic energy of H2 binding, ΔE = -34.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -31.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -16.6 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):2.942
Electronic energy of H2 binding, ΔE = -13.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -12.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 0.6 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 2.951
Electronic energy of H2 binding, ΔE = -15.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -13.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 0.1 kcal/mol
xyz coordinates: Download