FLPID: 0BP16032
FLP
LA-LB distance (d/Å):2.008
hydride affinity (ΔG°H−/eV) :-4.01
proton affinity (ΔG°H+/eV) :8.62
HOMO-LUMO Gap (ΔEg/eV):5.9
hardness of LA (η/eV):0.109
softness of LA (S/eV):4.593
CM5 charge of LA (e):-0.241
CM5 charge of LB (e):0.150
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):3.476
Electronic energy of H2 binding, ΔE = 14.8 kcal/mol
Ethalpy of H2 binding, ΔH° = 18.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 24.1 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.577
Electronic energy of H2 binding, ΔE = 13.0 kcal/mol
Ethalpy of H2 binding, ΔH° = 13.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 22.2 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):3.680
Electronic energy of H2 binding, ΔE = -3.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -2.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 8.2 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):
Electronic energy of H2 binding, ΔE = -18.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -16.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -5.2 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):
Electronic energy of H2 binding, ΔE = -13.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -11.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -0.5 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):
Electronic energy of H2 binding, ΔE = -0.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -0.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 11.3 kcal/mol
xyz coordinates: Download