FLPID: 0BP16073
FLP
LA-LB distance (d/Å):1.989
hydride affinity (ΔG°H−/eV) :-3.94
proton affinity (ΔG°H+/eV) :8.99
HOMO-LUMO Gap (ΔEg/eV):7.3
hardness of LA (η/eV):0.135
softness of LA (S/eV):3.707
CM5 charge of LA (e):-0.236
CM5 charge of LB (e):0.172
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):3.378
Electronic energy of H2 binding, ΔE = 22.0 kcal/mol
Ethalpy of H2 binding, ΔH° = 25.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 29.6 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.402
Electronic energy of H2 binding, ΔE = 18.6 kcal/mol
Ethalpy of H2 binding, ΔH° = 19.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 28.7 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 3.559
Electronic energy of H2 binding, ΔE = 0.6 kcal/mol
Ethalpy of H2 binding, ΔH° = 2.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 12.5 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):4.885
Electronic energy of H2 binding, ΔE = 8.0 kcal/mol
Ethalpy of H2 binding, ΔH° = 9.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 17.7 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):4.203
Electronic energy of H2 binding, ΔE = -5.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -4.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 7.4 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 3.866
Electronic energy of H2 binding, ΔE = 2.0 kcal/mol
Ethalpy of H2 binding, ΔH° = 3.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 12.8 kcal/mol
xyz coordinates: Download