FLPID: 0BP16071
FLP
LA-LB distance (d/Å):2.081
hydride affinity (ΔG°H−/eV) :-4.19
proton affinity (ΔG°H+/eV) :8.16
HOMO-LUMO Gap (ΔEg/eV):7.5
hardness of LA (η/eV):0.138
softness of LA (S/eV):3.617
CM5 charge of LA (e):-0.216
CM5 charge of LB (e):0.160
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 3.518
Electronic energy of H2 binding, ΔE = 7.7 kcal/mol
Ethalpy of H2 binding, ΔH° = 11.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 14.9 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.811
Electronic energy of H2 binding, ΔE = 13.8 kcal/mol
Ethalpy of H2 binding, ΔH° = 14.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 21.9 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):3.646
Electronic energy of H2 binding, ΔE = -9.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -9.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -0.4 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):3.596
Electronic energy of H2 binding, ΔE = -20.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -18.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -8.7 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):3.921
Electronic energy of H2 binding, ΔE = -19.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -19.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -9.1 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):3.905
Electronic energy of H2 binding, ΔE = -7.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -7.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 1.9 kcal/mol
xyz coordinates: Download