FLPID: 0BP08011
FLP
LA-LB distance (d/Å): 1.807
hydride affinity (ΔG°H−/eV):-4.78
proton affinity (ΔG°H+/eV):8.45
HOMO-LUMO Gap (ΔEg/eV): 6.66
hardness of LA (η/eV):0.122
softness of LA (S/eV):4.083
CM5 charge of LA (e): -0.14
CM5 charge of LB (e): 0.03
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 1.949
Electronic energy of H2 binding, ΔE = -34.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -30.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -20.4 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 2.043
Electronic energy of H2 binding, ΔE = -12.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -11.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 0.9 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 2.078
Electronic energy of H2 binding, ΔE = -38.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -38.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -24.6 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):1.814
Electronic energy of H2 binding, ΔE = -3.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -1.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 14.0 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 2.127
Electronic energy of H2 binding, ΔE = -39.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -38.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -23.1 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 2.137
Electronic energy of H2 binding, ΔE = -7.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -5.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 9.3 kcal/mol
xyz coordinates: Download