FLPID: 0BN15032
FLP
LA-LB distance (d/Å):1.642
hydride affinity (ΔG°H−/eV) :-4.44
proton affinity (ΔG°H+/eV) :8.83
HOMO-LUMO Gap (ΔEg/eV):7.0
hardness of LA (η/eV):0.129
softness of LA (S/eV): 3.863
CM5 charge of LA (e):-0.151
CM5 charge of LB (e):-0.216
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):3.085
Electronic energy of H2 binding, ΔE = -2.7 kcal/mol
Ethalpy of H2 binding, ΔH° = 3.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 11.1 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):2.781
Electronic energy of H2 binding, ΔE = -6.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -5.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 7.5 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):2.854
Electronic energy of H2 binding, ΔE = -23.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -21.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -9.7 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):2.831
Electronic energy of H2 binding, ΔE = -28.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -25.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -11.3 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):3.429
Electronic energy of H2 binding, ΔE = -26.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -24.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -11.5 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):2.966
Electronic energy of H2 binding, ΔE = -20.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -19.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -6.7 kcal/mol
xyz coordinates: Download