FLPID: 0BP16031
FLP
LA-LB distance (d/Å):2.049
hydride affinity (ΔG°H−/eV) :-3.93
proton affinity (ΔG°H+/eV) :9.02
HOMO-LUMO Gap (ΔEg/eV):6.0
hardness of LA (η/eV):0.110
softness of LA (S/eV):4.556
CM5 charge of LA (e):-0.227
CM5 charge of LB (e):0.146
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):3.418
Electronic energy of H2 binding, ΔE = 19.8 kcal/mol
Ethalpy of H2 binding, ΔH° = 23.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 29.0 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.374
Electronic energy of H2 binding, ΔE = 16.6 kcal/mol
Ethalpy of H2 binding, ΔH° = 17.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 27.7 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):3.555
Electronic energy of H2 binding, ΔE = 0.7 kcal/mol
Ethalpy of H2 binding, ΔH° = 2.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 11.9 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):
Electronic energy of H2 binding, ΔE = 18.1 kcal/mol
Ethalpy of H2 binding, ΔH° = 19.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 24.1 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):
Electronic energy of H2 binding, ΔE = -5.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -5.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 3.8 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):3.538
Electronic energy of H2 binding, ΔE = -1.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -0.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 11.0 kcal/mol
xyz coordinates: Download