FLPID: 0BP16022
FLP
LA-LB distance (d/Å):2.142
hydride affinity (ΔG°H−/eV) :-4.48
proton affinity (ΔG°H+/eV) :7.87
HOMO-LUMO Gap (ΔEg/eV):7.8
hardness of LA (η/eV):0.143
softness of LA (S/eV):3.509
CM5 charge of LA (e):-0.204
CM5 charge of LB (e):0.150
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):3.593
Electronic energy of H2 binding, ΔE = 0.7 kcal/mol
Ethalpy of H2 binding, ΔH° = 3.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 8.4 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.528
Electronic energy of H2 binding, ΔE = 10.4 kcal/mol
Ethalpy of H2 binding, ΔH° = 11.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 22.1 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):3.672
Electronic energy of H2 binding, ΔE = -15.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -14.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -4.7 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):
Electronic energy of H2 binding, ΔE = 5.7 kcal/mol
Ethalpy of H2 binding, ΔH° = 6.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 11.5 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):
Electronic energy of H2 binding, ΔE = -23.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -23.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -13.2 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):
Electronic energy of H2 binding, ΔE = -8.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -7.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 0.8 kcal/mol
xyz coordinates: Download