FLPID: 0BN15021
FLP
LA-LB distance (d/Å):3.344
hydride affinity (ΔG°H−/eV) :-4.86
proton affinity (ΔG°H+/eV) :7.81
HOMO-LUMO Gap (ΔEg/eV):4.9
hardness of LA (η/eV):0.090
softness of LA (S/eV):5.577
CM5 charge of LA (e):-0.064
CM5 charge of LB (e):-0.340
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):3.257
Electronic energy of H2 binding, ΔE = -13.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -6.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 1.0 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.405
Electronic energy of H2 binding, ΔE = 12.1 kcal/mol
Ethalpy of H2 binding, ΔH° = 14.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 28.3 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):3.476
Electronic energy of H2 binding, ΔE = -27.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -25.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -12.9 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):
Electronic energy of H2 binding, ΔE = -27.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -23.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -8.1 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):
Electronic energy of H2 binding, ΔE = -11.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -10.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 2.9 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):3.472
Electronic energy of H2 binding, ΔE = -28.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -26.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -12.5 kcal/mol
xyz coordinates: Download