FLPID: 0BP13051
FLP
LA-LB distance (d/Å):2.958
hydride affinity (ΔG°H−/eV) :-3.62
proton affinity (ΔG°H+/eV) :41.56
HOMO-LUMO Gap (ΔEg/eV):5.9
hardness of LA (η/eV):0.108
softness of LA (S/eV):4.640
CM5 charge of LA (e):-0.091
CM5 charge of LB (e):0.039
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 3.142
Electronic energy of H2 binding, ΔE = 11.6 kcal/mol
Ethalpy of H2 binding, ΔH° = 15.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 23.2 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 3.382
Electronic energy of H2 binding, ΔE = 11.0 kcal/mol
Ethalpy of H2 binding, ΔH° = 12.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 26.4 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 3.512
Electronic energy of H2 binding, ΔE = 1.9 kcal/mol
Ethalpy of H2 binding, ΔH° = 4.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 17.1 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):3.170
Electronic energy of H2 binding, ΔE = -14.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -12.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 2.8 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 3.902
Electronic energy of H2 binding, ΔE = 8.4 kcal/mol
Ethalpy of H2 binding, ΔH° = 9.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 23.2 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):3.123
Electronic energy of H2 binding, ΔE = 4.8 kcal/mol
Ethalpy of H2 binding, ΔH° = 6.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 21.1 kcal/mol
xyz coordinates: Download