FLPID: 0BP16072
FLP
LA-LB distance (d/Å):2.061
hydride affinity (ΔG°H−/eV) :-4.45
proton affinity (ΔG°H+/eV) :8.10
HOMO-LUMO Gap (ΔEg/eV):8.1
hardness of LA (η/eV):0.150
softness of LA (S/eV):3.344
CM5 charge of LA (e):-0.216
CM5 charge of LB (e):0.165
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):3.612
Electronic energy of H2 binding, ΔE = 2.9 kcal/mol
Ethalpy of H2 binding, ΔH° = 6.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 10.8 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.819
Electronic energy of H2 binding, ΔE = 5.8 kcal/mol
Ethalpy of H2 binding, ΔH° = 6.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 14.4 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 3.949
Electronic energy of H2 binding, ΔE = -14.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -13.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -5.8 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):3.637
Electronic energy of H2 binding, ΔE = -28.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -26.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -15.2 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 4.286
Electronic energy of H2 binding, ΔE = -20.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -20.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -10.1 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 3.896
Electronic energy of H2 binding, ΔE = -9.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -9.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 0.7 kcal/mol
xyz coordinates: Download