FLPID: 0BP06011
FLP
LA-LB distance (d/Å): 3.056
hydride affinity (ΔG°H−/eV):-3.02
proton affinity (ΔG°H+/eV):7.11
HOMO-LUMO Gap (ΔEg/eV): 7.06
hardness of LA (η/eV):0.130
softness of LA (S/eV):3.853
CM5 charge of LA (e): 0.05
CM5 charge of LB (e): -0.37
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 3.073
Electronic energy of H2 binding, ΔE = -14.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -8.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 0.6 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 2.876
Electronic energy of H2 binding, ΔE = -24.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -22.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -8.4 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 3.054
Electronic energy of H2 binding, ΔE = -33.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -30.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -17.8 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å): 3.084
Electronic energy of H2 binding, ΔE = -40.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -36.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -21.0 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 3.057
Electronic energy of H2 binding, ΔE = -40.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -38.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -24.6 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 3.162
Electronic energy of H2 binding, ΔE = -32.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -30.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -16.7 kcal/mol
xyz coordinates: Download