FLPID: 0BP15044
FLP
LA-LB distance (d/Å):3.052
hydride affinity (ΔG°H−/eV) :-2.79
proton affinity (ΔG°H+/eV) :7.57
HOMO-LUMO Gap (ΔEg/eV):7.6
hardness of LA (η/eV):0.139
softness of LA (S/eV):3.590
CM5 charge of LA (e):0.064
CM5 charge of LB (e):-0.026
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 3.100
Electronic energy of H2 binding, ΔE = 16.7 kcal/mol
Ethalpy of H2 binding, ΔH° = 19.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 30.9 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 3.098
Electronic energy of H2 binding, ΔE = -0.6 kcal/mol
Ethalpy of H2 binding, ΔH° = 0.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 13.6 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 3.291
Electronic energy of H2 binding, ΔE = -8.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -6.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 7.1 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):3.289
Electronic energy of H2 binding, ΔE = -7.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -5.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 6.0kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):3.206
Electronic energy of H2 binding, ΔE = -16.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -15.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -3.2 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):3.298
Electronic energy of H2 binding, ΔE = -10.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -8.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 6.4 kcal/mol
xyz coordinates: Download