FLPID: 0BS18011
FLP
LA-LB distance (d/Å):2.879
hydride affinity (ΔG°H−/eV) :-1.32
proton affinity (ΔG°H+/eV) :10.14
HOMO-LUMO Gap (ΔEg/eV):5.4
hardness of LA (η/eV):0.099
softness of LA (S/eV):5.055
CM5 charge of LA (e):-0.079
CM5 charge of LB (e):0.006
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 2.839
Electronic energy of H2 binding, ΔE = 16.9 kcal/mol
Ethalpy of H2 binding, ΔH° = 20.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 31.3 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 2.732
Electronic energy of H2 binding, ΔE = 6.6 kcal/mol
Ethalpy of H2 binding, ΔH° = 7.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 18.6 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 2.875
Electronic energy of H2 binding, ΔE = -14.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -12.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 1.4 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å): 2.886
Electronic energy of H2 binding, ΔE = -11.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -9.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 4.0 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 2.876
Electronic energy of H2 binding, ΔE = -17.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -16.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -2.2 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 2.878
Electronic energy of H2 binding, ΔE = -13.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -12.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 2.2 kcal/mol
xyz coordinates: Download