FLPID: 0BP18021
FLP
LA-LB distance (d/Å):3.882
hydride affinity (ΔG°H−/eV) :-3.85
proton affinity (ΔG°H+/eV) :7.59
HOMO-LUMO Gap (ΔEg/eV):5.8
hardness of LA (η/eV):0.106
softness of LA (S/eV):4.714
CM5 charge of LA (e):-0.071
CM5 charge of LB (e):0.018
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 3.710
Electronic energy of H2 binding, ΔE = 10.1 kcal/mol
Ethalpy of H2 binding, ΔH° = 13.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 24.2 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.850
Electronic energy of H2 binding, ΔE = 8.2 kcal/mol
Ethalpy of H2 binding, ΔH° = 9.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 24.8 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 3.924
Electronic energy of H2 binding, ΔE = -10.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -8.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 5.8 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å): 4.363
Electronic energy of H2 binding, ΔE = -20.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -18.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 0.1 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 4.332
Electronic energy of H2 binding, ΔE = -8.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -6.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 10.1 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 3.869
Electronic energy of H2 binding, ΔE = -8.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -6.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 9.8 kcal/mol
xyz coordinates: Download