FLPID: 0BP13061
FLP
LA-LB distance (d/Å):2.808
hydride affinity (ΔG°H−/eV) :-5.27
proton affinity (ΔG°H+/eV) :8.84
HOMO-LUMO Gap (ΔEg/eV):5.9
hardness of LA (η/eV):0.108
softness of LA (S/eV):4.649
CM5 charge of LA (e):-0.069
CM5 charge of LB (e):0.031
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 2.716
Electronic energy of H2 binding, ΔE = -2.3 kcal/mol
Ethalpy of H2 binding, ΔH° = 2.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 10.9 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 2.702
Electronic energy of H2 binding, ΔE = -4.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -3.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 10.3 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 2.803
Electronic energy of H2 binding, ΔE = -6.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -4.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 4.4 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å): 2.870
Electronic energy of H2 binding, ΔE = -34.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -31.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -16.7 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 2.874
Electronic energy of H2 binding, ΔE = -19.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -18.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -3.1 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 2.873
Electronic energy of H2 binding, ΔE = -20.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -18.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -3.5 kcal/mol
xyz coordinates: Download