FLPID: 0BN11013
FLP
LA-LB distance (d/Å): 1.717
hydride affinity (ΔG°H−/eV):-4.20
proton affinity (ΔG°H+/eV):8.41
HOMO-LUMO Gap (ΔEg/eV): 8.09
hardness of LA (η/eV):0.149
softness of LA (S/eV):3.365
CM5 charge of LA (e): -0.15
CM5 charge of LB (e): -0.22
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 2.949
Electronic energy of H2 binding, ΔE = -3.3 kcal/mol
Ethalpy of H2 binding, ΔH° = 2.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 9.0 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 3.104
Electronic energy of H2 binding, ΔE = 5.3 kcal/mol
Ethalpy of H2 binding, ΔH° = 6.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 19.4 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 3.041
Electronic energy of H2 binding, ΔE = -19.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -17.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -6.5 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):3.080
Electronic energy of H2 binding, ΔE = -24.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -20.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -6.5 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):3.382
Electronic energy of H2 binding, ΔE = -16.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -15.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -2.1 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):3.147
Electronic energy of H2 binding, ΔE = -19.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -17.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -4.5 kcal/mol
xyz coordinates: Download