FLPID: 0BP14024
FLP
LA-LB distance (d/Å):2.035
hydride affinity (ΔG°H−/eV) :-4.71
proton affinity (ΔG°H+/eV) :8.71
HOMO-LUMO Gap (ΔEg/eV):7.2
hardness of LA (η/eV):0.133
softness of LA (S/eV):3.757
CM5 charge of LA (e):-0.214
CM5 charge of LB (e):0.145
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 3.108
Electronic energy of H2 binding, ΔE = 0.2 kcal/mol
Ethalpy of H2 binding, ΔH° = 4.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 11.8 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.195
Electronic energy of H2 binding, ΔE = -2.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -1.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 11.6 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 3.421
Electronic energy of H2 binding, ΔE = -0.9 kcal/mol
Ethalpy of H2 binding, ΔH° = 0.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 12.1 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):3.161
Electronic energy of H2 binding, ΔE = -34.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -31.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -16.7 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):3.327
Electronic energy of H2 binding, ΔE = -15.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -15.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -2.9 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):3.362
Electronic energy of H2 binding, ΔE = -11.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -11.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 2.7 kcal/mol
xyz coordinates: Download