FLPID: 0BN17031
FLP
LA-LB distance (d/Å):4.637
hydride affinity (ΔG°H−/eV) :-4.79
proton affinity (ΔG°H+/eV) :7.75
HOMO-LUMO Gap (ΔEg/eV):4.3
hardness of LA (η/eV):0.097
softness of LA (S/eV): 5.129
CM5 charge of LA (e):-0.056
CM5 charge of LB (e):-0.345
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):4.422
Electronic energy of H2 binding, ΔE = -9.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -2.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 6.7 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):4.645
Electronic energy of H2 binding, ΔE = -4.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -3.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 5.4 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):4.580
Electronic energy of H2 binding, ΔE = -17.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -15.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -2.1 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):4.923
Electronic energy of H2 binding, ΔE = -11.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -9.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 4.7 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):4.600
Electronic energy of H2 binding, ΔE = -16.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -13.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 0.5 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):4.898
Electronic energy of H2 binding, ΔE = -18.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -16.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -2.7 kcal/mol
xyz coordinates: Download