FLPID: 0BN10011
FLP
LA-LB distance (d/Å): 2.355
hydride affinity (ΔG°H−/eV):-4.89
proton affinity (ΔG°H+/eV):8.25
HOMO-LUMO Gap (ΔEg/eV): 6.84
hardness of LA (η/eV):0.126
softness of LA (S/eV):3.981
CM5 charge of LA (e): 0.03
CM5 charge of LB (e): -0.24
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 2.536
Electronic energy of H2 binding, ΔE = -23.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -17.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -8.6 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 2.383
Electronic energy of H2 binding, ΔE = -28.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -26.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -11.6 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 2.469
Electronic energy of H2 binding, ΔE = -39.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -37.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -23.1 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å): 2.414
Electronic energy of H2 binding, ΔE = -51.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -47.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -30.8 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 2.482
Electronic energy of H2 binding, ΔE = -43.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -41.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -26.0 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 2.479
Electronic energy of H2 binding, ΔE = -38.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -37.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -21.0 kcal/mol
xyz coordinates: Download