FLPID: 0BP16051
FLP
LA-LB distance (d/Å): 2.082
hydride affinity (ΔG°H−/eV):-5.04
proton affinity (ΔG°H+/eV):
HOMO-LUMO Gap (ΔEg/eV): 6.47
hardness of LA (η/eV):0.119
softness of LA (S/eV):4.208
CM5 charge of LA (e): -0.22
CM5 charge of LB (e): 0.16
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 2.960
Electronic energy of H2 binding, ΔE = -6.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -2.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 4.8 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.168
Electronic energy of H2 binding, ΔE = 0.3 kcal/mol
Ethalpy of H2 binding, ΔH° = 1.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 15.8 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 3.347
Electronic energy of H2 binding, ΔE = -14.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -13.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -0.3 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):3.174
Electronic energy of H2 binding, ΔE = -38.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -35.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -20.3 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 3.347
Electronic energy of H2 binding, ΔE = -14.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -13.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -0.3 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):
Electronic energy of H2 binding, ΔE = -14.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -16.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 5.7 kcal/mol
xyz coordinates: Download