FLPID: 0BP16023
FLP
LA-LB distance (d/Å):2.095
hydride affinity (ΔG°H−/eV) :-4.46
proton affinity (ΔG°H+/eV) :7.86
HOMO-LUMO Gap (ΔEg/eV):7.7
hardness of LA (η/eV):0.142
softness of LA (S/eV):3.532
CM5 charge of LA (e):-0.215
CM5 charge of LB (e):0.157
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):3.584
Electronic energy of H2 binding, ΔE = 0.2 kcal/mol
Ethalpy of H2 binding, ΔH° = 3.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 7.9 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.676
Electronic energy of H2 binding, ΔE = 11.7 kcal/mol
Ethalpy of H2 binding, ΔH° = 12.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 20.6 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):3.676
Electronic energy of H2 binding, ΔE = -14.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -14.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -4.9 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):
Electronic energy of H2 binding, ΔE = -22.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -20.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -7.2 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):4.187
Electronic energy of H2 binding, ΔE = -9.1 kcal/mol
Ethalpy of H2 binding, ΔH° = 8.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 2.9 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):3.077
Electronic energy of H2 binding, ΔE = -12.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -12.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -4.1 kcal/mol
xyz coordinates: Download