FLPID: 0BN15035
FLP
LA-LB distance (d/Å):1.654
hydride affinity (ΔG°H−/eV) :-4.37
proton affinity (ΔG°H+/eV) :8.36
HOMO-LUMO Gap (ΔEg/eV):6.8
hardness of LA (η/eV):0.124
softness of LA (S/eV):4.023
CM5 charge of LA (e):-0.163
CM5 charge of LB (e):-0.198
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):3.485
Electronic energy of H2 binding, ΔE = 7.0 kcal/mol
Ethalpy of H2 binding, ΔH° = 11.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 17.1 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.762
Electronic energy of H2 binding, ΔE = 11.0 kcal/mol
Ethalpy of H2 binding, ΔH° = 12.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 22.4 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):3.519
Electronic energy of H2 binding, ΔE = -12.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -12.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -2.7 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):4.404
Electronic energy of H2 binding, ΔE = 0.3 kcal/mol
Ethalpy of H2 binding, ΔH° = 1.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 11.7 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):4.735
Electronic energy of H2 binding, ΔE = -20.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -20.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -10.6 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):3.350
Electronic energy of H2 binding, ΔE = -14.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -15.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -4.3 kcal/mol
xyz coordinates: Download