FLPID: 0BP13032
FLP
LA-LB distance (d/Å):2.069
hydride affinity (ΔG°H−/eV) :-2.72
proton affinity (ΔG°H+/eV) :8.15
HOMO-LUMO Gap (ΔEg/eV):6.4
hardness of LA (η/eV):0.117
softness of LA (S/eV):4.268
CM5 charge of LA (e):-0.228
CM5 charge of LB (e):0.149
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 3.007
Electronic energy of H2 binding, ΔE = 25.2 kcal/mol
Ethalpy of H2 binding, ΔH° = 29.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 37.2 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 3.316
Electronic energy of H2 binding, ΔE = 13.7 kcal/mol
Ethalpy of H2 binding, ΔH° = 14.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 27.0 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):3.462
Electronic energy of H2 binding, ΔE = 6.2 kcal/mol
Ethalpy of H2 binding, ΔH° = 7.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 18.6 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å): 2.078
Electronic energy of H2 binding, ΔE = -13.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -11.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 2.2 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 3.527
Electronic energy of H2 binding, ΔE = 7.1 kcal/mol
Ethalpy of H2 binding, ΔH° = 6.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 19.2 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 3.488
Electronic energy of H2 binding, ΔE = 10.4 kcal/mol
Ethalpy of H2 binding, ΔH° = 11.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 24.2 kcal/mol
xyz coordinates: Download