FLPID: 0BP13033
FLP
LA-LB distance (d/Å):2.014
hydride affinity (ΔG°H−/eV) :-2.59
proton affinity (ΔG°H+/eV) :8.64
HOMO-LUMO Gap (ΔEg/eV):6.1
hardness of LA (η/eV):0.112
softness of LA (S/eV):4.474
CM5 charge of LA (e):-0.253
CM5 charge of LB (e):-0.054
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 2.919
Electronic energy of H2 binding, ΔE = 30.0 kcal/mol
Ethalpy of H2 binding, ΔH° = 33.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 40.9 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.335
Electronic energy of H2 binding, ΔE = 26.2 kcal/mol
Ethalpy of H2 binding, ΔH° = 27.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 38.1 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 3.422
Electronic energy of H2 binding, ΔE = 17.5 kcal/mol
Ethalpy of H2 binding, ΔH° = 18.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 29.3 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å): 3.423
Electronic energy of H2 binding, ΔE = -3.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -1.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 10.2 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):2.014
Electronic energy of H2 binding, ΔE = 4.9 kcal/mol
Ethalpy of H2 binding, ΔH° = 5.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 15.9 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 3.450
Electronic energy of H2 binding, ΔE = 13.7 kcal/mol
Ethalpy of H2 binding, ΔH° = 14.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 25.9 kcal/mol
xyz coordinates: Download