FLPID: 0BN14016
FLP
LA-LB distance (d/Å):3.462
hydride affinity (ΔG°H−/eV) :-5.09
proton affinity (ΔG°H+/eV) :7.92
HOMO-LUMO Gap (ΔEg/eV):4.6
hardness of LA (η/eV):0.085
softness of LA (S/eV):5.856
CM5 charge of LA (e):-0.056
CM5 charge of LB (e):-0.317
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):3.178
Electronic energy of H2 binding, ΔE = -14.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -8.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -0.6 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):
Electronic energy of H2 binding, ΔE = 2.2 kcal/mol
Ethalpy of H2 binding, ΔH° = 4.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 17.4 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):
Electronic energy of H2 binding, ΔE = -31.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -29.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -17.8 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):
Electronic energy of H2 binding, ΔE = -33.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -29.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -14.7 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):
Electronic energy of H2 binding, ΔE = -36.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -33.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -21.2 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):
Electronic energy of H2 binding, ΔE = -32.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -31.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -18.0 kcal/mol
xyz coordinates: Download