FLPID: 0BP13022
FLP
LA-LB distance (d/Å): 2.019
hydride affinity (ΔG°H−/eV):-4.10
proton affinity (ΔG°H+/eV):8.59
HOMO-LUMO Gap (ΔEg/eV): 6.90
hardness of LA (η/eV):0.127
softness of LA (S/eV):3.942
CM5 charge of LA (e): -0.23
CM5 charge of LB (e): 0.14
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 3.033
Electronic energy of H2 binding, ΔE = 1.8 kcal/mol
Ethalpy of H2 binding, ΔH° = 6.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 13.9 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 3.036
Electronic energy of H2 binding, ΔE = -3.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -2.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 10.1 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 3.260
Electronic energy of H2 binding, ΔE = -6.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -5.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 5.3 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å): 3.078
Electronic energy of H2 binding, ΔE = -32.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -29.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -15.4 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 2.049
Electronic energy of H2 binding, ΔE = -17.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -16.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -3.4 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 3.193
Electronic energy of H2 binding, ΔE = -9.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -8.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 5.1 kcal/mol
xyz coordinates: Download