FLPID: 0BN17021
FLP
LA-LB distance (d/Å):1.719
hydride affinity (ΔG°H−/eV) :-3.31
proton affinity (ΔG°H+/eV) :8.50
HOMO-LUMO Gap (ΔEg/eV):8.3
hardness of LA (η/eV):0.153
softness of LA (S/eV):3.264
CM5 charge of LA (e):-0.003
CM5 charge of LB (e):-0.241
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 2.783
Electronic energy of H2 binding, ΔE = 1.3 kcal/mol
Ethalpy of H2 binding, ΔH° = 6.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 13.6 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 2.888
Electronic energy of H2 binding, ΔE = -2.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -0.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 11.6 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):2.931
Electronic energy of H2 binding, ΔE = -16.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -15.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -4.7 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å): 2.992
Electronic energy of H2 binding, ΔE = -27.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -24.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -10.4 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 2.994
Electronic energy of H2 binding, ΔE = -31.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -29.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -16.6 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 2.941
Electronic energy of H2 binding, ΔE = -20.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -19.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -7.4kcal/mol
xyz coordinates: Download