FLPID: 0BP15041
FLP
LA-LB distance (d/Å):3.262
hydride affinity (ΔG°H−/eV) :-2.94
proton affinity (ΔG°H+/eV) :7.62
HOMO-LUMO Gap (ΔEg/eV):6.8
hardness of LA (η/eV):0.126
softness of LA (S/eV):3.976
CM5 charge of LA (e):0.058
CM5 charge of LB (e):-0.007
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):2.976
Electronic energy of H2 binding, ΔE = 21.5 kcal/mol
Ethalpy of H2 binding, ΔH° = 24.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 33.2 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 2.953
Electronic energy of H2 binding, ΔE = 3.9 kcal/mol
Ethalpy of H2 binding, ΔH° = 4.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 15.4 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):3.213
Electronic energy of H2 binding, ΔE = -8.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -7.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 0.6 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å): 3.276
Electronic energy of H2 binding, ΔE = -6.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -5.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 4.1 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 3.269
Electronic energy of H2 binding, ΔE = -14.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -13.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -4.7 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 3.188
Electronic energy of H2 binding, ΔE = -7.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -6.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 2.8 kcal/mol
xyz coordinates: Download