FLPID: 0BN18021
FLP
LA-LB distance (d/Å): 2.864
hydride affinity (ΔG°H−/eV):-4.59
proton affinity (ΔG°H+/eV):8.55
HOMO-LUMO Gap (ΔEg/eV): 7.05
hardness of LA (η/eV):0.130
softness of LA (S/eV):3.861
CM5 charge of LA (e): 0.03
CM5 charge of LB (e): -0.34
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 2.773
Electronic energy of H2 binding, ΔE = -8.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -3.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 4.9 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 2.661
Electronic energy of H2 binding, ΔE = 0.0 kcal/mol
Ethalpy of H2 binding, ΔH° = 1.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 14.9 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 2.801
Electronic energy of H2 binding, ΔE = -28.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -26.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -15.1 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å): 2.838
Electronic energy of H2 binding, ΔE = -9.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -7.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 5.4 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 2.907
Electronic energy of H2 binding, ΔE = -10.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -9.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 1.6 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 2.967
Electronic energy of H2 binding, ΔE = -29.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -27.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -15.1 kcal/mol
xyz coordinates: Download