FLPID: 0BN19021
FLP
LA-LB distance (d/Å):2.928
hydride affinity (ΔG°H−/eV) :-1.67
proton affinity (ΔG°H+/eV) :7.93
HOMO-LUMO Gap (ΔEg/eV):8.3
hardness of LA (η/eV):0.152
softness of LA (S/eV):3.283
CM5 charge of LA (e):-0.042
CM5 charge of LB (e):-0.391
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 2.917
Electronic energy of H2 binding, ΔE = 13.5 kcal/mol
Ethalpy of H2 binding, ΔH° = 17.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 25.9 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 2.715
Electronic energy of H2 binding, ΔE = -30.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -28.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -14.0 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 2.826
Electronic energy of H2 binding, ΔE = -31.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -28.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -15.1 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å): 2.745
Electronic energy of H2 binding, ΔE = -44.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -40.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -24.9 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 2.992
Electronic energy of H2 binding, ΔE = -44.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -42.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -27.3 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 2.941
Electronic energy of H2 binding, ΔE = -12.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -11.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -0.5 kcal/mol
xyz coordinates: Download