FLPID: 0BN13031
FLP
LA-LB distance (d/Å):2.807
hydride affinity (ΔG°H−/eV) :-4.74
proton affinity (ΔG°H+/eV) :7.96
HOMO-LUMO Gap (ΔEg/eV):6.2
hardness of LA (η/eV):0.114
softness of LA (S/eV):4.403
CM5 charge of LA (e):-0.057
CM5 charge of LB (e):-0.358
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):3.036
Electronic energy of H2 binding, ΔE = -20.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -13.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -4.5 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.041
Electronic energy of H2 binding, ΔE = -14.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -11.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 2.1 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):3.089
Electronic energy of H2 binding, ΔE = -39.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -36.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -23.4 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):3.068
Electronic energy of H2 binding, ΔE = -42.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -37.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -21.4 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 3.176
Electronic energy of H2 binding, ΔE = -44.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -41.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -28.0 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):3.095
Electronic energy of H2 binding, ΔE = -40.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -37.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -23.2 kcal/mol
xyz coordinates: Download