FLPID: 0BN15034
FLP
LA-LB distance (d/Å):1.601
hydride affinity (ΔG°H−/eV) :-4.14
proton affinity (ΔG°H+/eV) :8.17
HOMO-LUMO Gap (ΔEg/eV):7.5
hardness of LA (η/eV):0.139
softness of LA (S/eV):3.604
CM5 charge of LA (e):-0.157
CM5 charge of LB (e):-0.240
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):3.015
Electronic energy of H2 binding, ΔE = -9.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -3.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 4.9 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):2.758
Electronic energy of H2 binding, ΔE = -7.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -5.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 7.1 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):2.931
Electronic energy of H2 binding, ΔE = -26.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -23.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -10.6 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):2.910
Electronic energy of H2 binding, ΔE = -32.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -28.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -14.5 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):3.159
Electronic energy of H2 binding, ΔE = -36.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -34.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -20.3 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):2.996
Electronic energy of H2 binding, ΔE = -23.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -21.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -9.5 kcal/mol
xyz coordinates: Download