FLPID: 0BP15045
FLP
LA-LB distance (d/Å):3.267
hydride affinity (ΔG°H−/eV) :-3.23
proton affinity (ΔG°H+/eV) :7.65
HOMO-LUMO Gap (ΔEg/eV):6.8
hardness of LA (η/eV):0.126
softness of LA (S/eV):3.973
CM5 charge of LA (e):0.067
CM5 charge of LB (e):-0.032
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):3.137
Electronic energy of H2 binding, ΔE = 17.8 kcal/mol
Ethalpy of H2 binding, ΔH° = 21.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 29.9 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 3.243
Electronic energy of H2 binding, ΔE = -6.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -5.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 2.7 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 3.268
Electronic energy of H2 binding, ΔE = -7.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -6.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 5.9 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å): 3.297
Electronic energy of H2 binding, ΔE = -7.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -5.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 5.1 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):3.288
Electronic energy of H2 binding, ΔE = -17.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -15.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -3.9 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 3.277
Electronic energy of H2 binding, ΔE = -11.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -10.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 2.8 kcal/mol
xyz coordinates: Download