FLPID: 0AN13011
FLP
LA-LB distance (d/Å): 3.435
hydride affinity (ΔG°H−/eV):-3.38
proton affinity (ΔG°H+/eV):8.03
HOMO-LUMO Gap (ΔEg/eV): 5.69
hardness of LA (η/eV):0.105
softness of LA (S/eV):4.780
CM5 charge of LA (e): 0.28
CM5 charge of LB (e): -0.34
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 3.215
Electronic energy of H2 binding, ΔE = 3.2 kcal/mol
Ethalpy of H2 binding, ΔH° = 6.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 17.4 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 3.247
Electronic energy of H2 binding, ΔE = -16.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -15.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 0.1 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 3.680
Electronic energy of H2 binding, ΔE = -19.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -17.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -4.2 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å): 3.434
Electronic energy of H2 binding, ΔE = -22.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -18.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -0.3 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 3.470
Electronic energy of H2 binding, ΔE = -18.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -17.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -2.5 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 3.696
Electronic energy of H2 binding, ΔE = -20.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -19.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -5.1 kcal/mol
xyz coordinates: Download