FLPID: 0AP18011
FLP
LA-LB distance (d/Å):3.215
hydride affinity (ΔG°H−/eV) :-3.87
proton affinity (ΔG°H+/eV) :7.68
HOMO-LUMO Gap (ΔEg/eV):7.0
hardness of LA (η/eV):0.128
softness of LA (S/eV):3.915
CM5 charge of LA (e):0.300
CM5 charge of LB (e):0.010
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):3.190
Electronic energy of H2 binding, ΔE = 8.7 kcal/mol
Ethalpy of H2 binding, ΔH° = 11.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 22.0 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 3.983
Electronic energy of H2 binding, ΔE = -20.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -19.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -7.6 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):3.314
Electronic energy of H2 binding, ΔE = -17.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -15.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -2.9 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):2.992
Electronic energy of H2 binding, ΔE = -38.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -34.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -17.6 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):3.147
Electronic energy of H2 binding, ΔE = -17.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -15.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -0.7 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 3.464
Electronic energy of H2 binding, ΔE = -9.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -6.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 9.3 kcal/mol
xyz coordinates: Download