FLPID: 0BN16012
FLP
LA-LB distance (d/Å):1.728
hydride affinity (ΔG°H−/eV) :-4.67
proton affinity (ΔG°H+/eV) :8.56
HOMO-LUMO Gap (ΔEg/eV):6.1
hardness of LA (η/eV):0.112
softness of LA (S/eV):4.450
CM5 charge of LA (e):-0.164
CM5 charge of LB (e):-0.207
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):2.996
Electronic energy of H2 binding, ΔE = 8.2 kcal/mol
Ethalpy of H2 binding, ΔH° = 13.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 17.6 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.335
Electronic energy of H2 binding, ΔE = 18.1 kcal/mol
Ethalpy of H2 binding, ΔH° = 18.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 26.9 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):3.282
Electronic energy of H2 binding, ΔE = -14.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -14.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -7.1 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):
Electronic energy of H2 binding, ΔE = -2.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -2.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 7.8 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):
Electronic energy of H2 binding, ΔE = -24.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -23.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -12.9 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):
Electronic energy of H2 binding, ΔE = -14.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -14.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -5.2 kcal/mol
xyz coordinates: Download