FLPID: 0BN13021
FLP
LA-LB distance (d/Å):3.606
hydride affinity (ΔG°H−/eV) :-4.85
proton affinity (ΔG°H+/eV) :7.87
HOMO-LUMO Gap (ΔEg/eV):5.8
hardness of LA (η/eV):0.107
softness of LA (S/eV):4.687
CM5 charge of LA (e):-0.057
CM5 charge of LB (e):-0.360
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 3.721
Electronic energy of H2 binding, ΔE = -16.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -9.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 2.5 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.580
Electronic energy of H2 binding, ΔE = -2.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -1.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 6.9 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):3.606
Electronic energy of H2 binding, ΔE = -10.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -8.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 6.3 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):3.704
Electronic energy of H2 binding, ΔE = -0.1 kcal/mol
Ethalpy of H2 binding, ΔH° = 2.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 17.0 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 3.572
Electronic energy of H2 binding, ΔE = -2.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -1.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 13.8 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):3.590
Electronic energy of H2 binding, ΔE = -13.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -10.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 4.9 kcal/mol
xyz coordinates: Download