FLPID: 0BP13072
FLP
LA-LB distance (d/Å):3.646
hydride affinity (ΔG°H−/eV) :-4.79
proton affinity (ΔG°H+/eV) :8.87
HOMO-LUMO Gap (ΔEg/eV):6.2
hardness of LA (η/eV):0.115
softness of LA (S/eV):4.356
CM5 charge of LA (e):-0.075
CM5 charge of LB (e):0.014
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):3.582
Electronic energy of H2 binding, ΔE = 12.5 kcal/mol
Ethalpy of H2 binding, ΔH° = 16.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 26.7 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.923
Electronic energy of H2 binding, ΔE = 3.4 kcal/mol
Ethalpy of H2 binding, ΔH° = 4.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 17.3 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):4.108
Electronic energy of H2 binding, ΔE = -13.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -10.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -0.2 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):3.050
Electronic energy of H2 binding, ΔE = -28.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -25.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -11.0 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):4.291
Electronic energy of H2 binding, ΔE = -9.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -7.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 4.6 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 3.546
Electronic energy of H2 binding, ΔE = -17.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -15.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -2.8 kcal/mol
xyz coordinates: Download