FLPID: 0BP17041
FLP
LA-LB distance (d/Å):3.183
hydride affinity (ΔG°H−/eV) :-3.62
proton affinity (ΔG°H+/eV) :7.40
HOMO-LUMO Gap (ΔEg/eV):6.1
hardness of LA (η/eV):0.111
softness of LA (S/eV):4.491
CM5 charge of LA (e):-0.075
CM5 charge of LB (e):-0.018
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):3.179
Electronic energy of H2 binding, ΔE = 3.1 kcal/mol
Ethalpy of H2 binding, ΔH° = 7.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 17.1 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 3.120
Electronic energy of H2 binding, ΔE = -5.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -3.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 11.6 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):3.299
Electronic energy of H2 binding, ΔE = -5.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -3.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 10.8 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):3.122
Electronic energy of H2 binding, ΔE = -25.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -22.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -6.4 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 3.259
Electronic energy of H2 binding, ΔE = -13.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -12.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -0.3 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 3.237
Electronic energy of H2 binding, ΔE = -4.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -2.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 13.3 kcal/mol
xyz coordinates: Download