FLPID: 0AP12011
FLP
LA-LB distance (d/Å):3.342
hydride affinity (ΔG°H−/eV) :-3.68
proton affinity (ΔG°H+/eV) :7.68
HOMO-LUMO Gap (ΔEg/eV):6.9
hardness of LA (η/eV):0.126
softness of LA (S/eV):3.972
CM5 charge of LA (e):0.320
CM5 charge of LB (e):-0.031
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):3.233
Electronic energy of H2 binding, ΔE = 3.6 kcal/mol
Ethalpy of H2 binding, ΔH° = 6.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 15.9 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.793
Electronic energy of H2 binding, ΔE = -7.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -7.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -0.1 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 3.299
Electronic energy of H2 binding, ΔE = -22.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -20.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -8.0 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):3.377
Electronic energy of H2 binding, ΔE = -20.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -18.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -6.5 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 3.375
Electronic energy of H2 binding, ΔE = -33.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -31.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -16.4kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 3.382
Electronic energy of H2 binding, ΔE = -24.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -22.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -10.4 kcal/mol
xyz coordinates: Download