FLPID: 0BP11012
FLP
LA-LB distance (d/Å):1.910
hydride affinity (ΔG°H−/eV) :-4.10
proton affinity (ΔG°H+/eV) :9.02
HOMO-LUMO Gap (ΔEg/eV):5.4
hardness of LA (η/eV):0.099
softness of LA (S/eV):5.036
CM5 charge of LA (e):-0.093
CM5 charge of LB (e):-0.002
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 3.129
Electronic energy of H2 binding, ΔE = 1.8 kcal/mol
Ethalpy of H2 binding, ΔH° = 5.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 15.3 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 3.074
Electronic energy of H2 binding, ΔE = -8.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -7.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 4.1 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 3.497
Electronic energy of H2 binding, ΔE = -23.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -21.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -8.1 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å): 3.317
Electronic energy of H2 binding, ΔE = -44.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -40.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -25.6 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 3.009
Electronic energy of H2 binding, ΔE = -26.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -26.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -14.2 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 3.240
Electronic energy of H2 binding, ΔE = -29.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -28.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -16.2 kcal/mol
xyz coordinates: Download