FLPID: 0BP13041
FLP
LA-LB distance (d/Å):2.176
hydride affinity (ΔG°H−/eV) :-3.47
proton affinity (ΔG°H+/eV) :7.77
HOMO-LUMO Gap (ΔEg/eV):6.0
hardness of LA (η/eV):0.110
softness of LA (S/eV):4.560
CM5 charge of LA (e):-0.196
CM5 charge of LB (e):0.146
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 3.220
Electronic energy of H2 binding, ΔE = 20.2 kcal/mol
Ethalpy of H2 binding, ΔH° = 23.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 29.6 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 3.257
Electronic energy of H2 binding, ΔE = 13.4 kcal/mol
Ethalpy of H2 binding, ΔH° = 14.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 26.8 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 3.450
Electronic energy of H2 binding, ΔE = 7.6 kcal/mol
Ethalpy of H2 binding, ΔH° = 9.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 20.8 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å): 3.414
Electronic energy of H2 binding, ΔE = 16.5 kcal/mol
Ethalpy of H2 binding, ΔH° = 18.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 30.1 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):3.761
Electronic energy of H2 binding, ΔE = 16.1 kcal/mol
Ethalpy of H2 binding, ΔH° = 17.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 29.4 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 3.746
Electronic energy of H2 binding, ΔE = 15.5 kcal/mol
Ethalpy of H2 binding, ΔH° = 17.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 28.4 kcal/mol
xyz coordinates: Download