FLPID: 0BN16011
FLP
LA-LB distance (d/Å):1.713
hydride affinity (ΔG°H−/eV) :-4.59
proton affinity (ΔG°H+/eV) :8.57
HOMO-LUMO Gap (ΔEg/eV):8.1
hardness of LA (η/eV):0.148
softness of LA (S/eV):3.377
CM5 charge of LA (e):-0.166
CM5 charge of LB (e):-0.211
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):3.167
Electronic energy of H2 binding, ΔE = 3.7 kcal/mol
Ethalpy of H2 binding, ΔH° = 9.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 14.9 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.662
Electronic energy of H2 binding, ΔE = 12.9 kcal/mol
Ethalpy of H2 binding, ΔH° = 12.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 17.5 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):3.329
Electronic energy of H2 binding, ΔE = -16.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -15.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -7.0 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):
Electronic energy of H2 binding, ΔE = -17.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -13.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -1.8 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):1.710
Electronic energy of H2 binding, ΔE = -16.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -15.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -5.3 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):3.471
Electronic energy of H2 binding, ΔE = -15.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -15.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -4.7 kcal/mol
xyz coordinates: Download