FLPID: 0BP13031
FLP
LA-LB distance (d/Å):2.198
hydride affinity (ΔG°H−/eV) :-3.54
proton affinity (ΔG°H+/eV) :7.63
HOMO-LUMO Gap (ΔEg/eV):6.1
hardness of LA (η/eV):0.113
softness of LA (S/eV):4.436
CM5 charge of LA (e):-0.191
CM5 charge of LB (e):0.131
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 3.164
Electronic energy of H2 binding, ΔE = 11.3 kcal/mol
Ethalpy of H2 binding, ΔH° = 14.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 20.1 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 3.323
Electronic energy of H2 binding, ΔE = 12.1 kcal/mol
Ethalpy of H2 binding, ΔH° = 12.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 24.0 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):3.432
Electronic energy of H2 binding, ΔE = 6.2 kcal/mol
Ethalpy of H2 binding, ΔH° = 7.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 17.5 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å): 2.337
Electronic energy of H2 binding, ΔE = -14.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -12.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -0.2 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 3.717
Electronic energy of H2 binding, ΔE = 6.9 kcal/mol
Ethalpy of H2 binding, ΔH° = 6.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 18.1 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 3.489
Electronic energy of H2 binding, ΔE = 10.8 kcal/mol
Ethalpy of H2 binding, ΔH° = 11.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 22.7 kcal/mol
xyz coordinates: Download