FLPID: 0BN13011
FLP
LA-LB distance (d/Å):3.056
hydride affinity (ΔG°H−/eV) :-3.48
proton affinity (ΔG°H+/eV) :7.76
HOMO-LUMO Gap (ΔEg/eV):5.8
hardness of LA (η/eV):0.107
softness of LA (S/eV):4.690
CM5 charge of LA (e):-0.091
CM5 charge of LB (e):-0.330
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):2.861
Electronic energy of H2 binding, ΔE = 1.9 kcal/mol
Ethalpy of H2 binding, ΔH° = 8.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 17.7 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 3.077
Electronic energy of H2 binding, ΔE = -5.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -4.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 6.8 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):3.008
Electronic energy of H2 binding, ΔE = -11.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -10.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 2.9 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):3.048
Electronic energy of H2 binding, ΔE = -20.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -16.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -0.9 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):3.120
Electronic energy of H2 binding, ΔE = -16.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -13.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 2.9 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):3.069
Electronic energy of H2 binding, ΔE = -7.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -6.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 8.6 kcal/mol
xyz coordinates: Download