FLPID: 0BP15046
FLP
LA-LB distance (d/Å):3.238
hydride affinity (ΔG°H−/eV) :-2.68
proton affinity (ΔG°H+/eV) :7.48
HOMO-LUMO Gap (ΔEg/eV):6.9
hardness of LA (η/eV):0.126
softness of LA (S/eV):3.963
CM5 charge of LA (e):0.041
CM5 charge of LB (e):-0.032
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):3.071
Electronic energy of H2 binding, ΔE = 21.7 kcal/mol
Ethalpy of H2 binding, ΔH° = 24.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 34.1 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.005
Electronic energy of H2 binding, ΔE = 1.1 kcal/mol
Ethalpy of H2 binding, ΔH° = 1.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 14.8 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):3.182
Electronic energy of H2 binding, ΔE = -3.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -2.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 10.0 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):3.254
Electronic energy of H2 binding, ΔE = -7.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -5.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 5.3 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):3.234
Electronic energy of H2 binding, ΔE = -16.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -15.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -4.1 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 3.283
Electronic energy of H2 binding, ΔE = -7.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -6.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 4.6 kcal/mol
xyz coordinates: Download