FLPID: 0BN19022
FLP
LA-LB distance (d/Å):1.633
hydride affinity (ΔG°H−/eV) :-2.71
proton affinity (ΔG°H+/eV) :7.47
HOMO-LUMO Gap (ΔEg/eV):8.5
hardness of LA (η/eV):0.156
softness of LA (S/eV):3.211
CM5 charge of LA (e):-0.088
CM5 charge of LB (e):-0.307
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 2.908
Electronic energy of H2 binding, ΔE = -11.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -5.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 3.2 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 2.852
Electronic energy of H2 binding, ΔE = -29.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -26.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -13.3 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 2.976
Electronic energy of H2 binding, ΔE = -29.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -26.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -14.8 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å): 2.891
Electronic energy of H2 binding, ΔE = -40.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -36.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -21.5 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 2.988
Electronic energy of H2 binding, ΔE = -33.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -30.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -15.7 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 3.006
Electronic energy of H2 binding, ΔE = -27.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -25.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -11.8 kcal/mol
xyz coordinates: Download