FLPID: 0BP16042
FLP
LA-LB distance (d/Å):2.237
hydride affinity (ΔG°H−/eV) :-4.79
proton affinity (ΔG°H+/eV) :7.66
HOMO-LUMO Gap (ΔEg/eV): 6.8
hardness of LA (η/eV):0.125
softness of LA (S/eV):4.005
CM5 charge of LA (e): -0.176
CM5 charge of LB (e): -0.121
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 3.111
Electronic energy of H2 binding, ΔE = -13.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -9.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -1.0 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 3.096
Electronic energy of H2 binding, ΔE = -13.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -12.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 1.2 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 3.198
Electronic energy of H2 binding, ΔE = -18.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -17.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -5.3 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å): 3.868
Electronic energy of H2 binding, ΔE = -38.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -35.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -21.3 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 3.277
Electronic energy of H2 binding, ΔE = -30.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -30.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -17.4 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 3.193
Electronic energy of H2 binding, ΔE = -20.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -20.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -6.4 kcal/mol
xyz coordinates: Download