FLPID: 0BP06011
FLP
LA-LB distance (d/Å): 6.247
hydride affinity (ΔG°H−/eV):-5.30
proton affinity (ΔG°H+/eV):7.97
HOMO-LUMO Gap (ΔEg/eV): 4.5
hardness of LA (η/eV):0.083
softness of LA (S/eV):6.033
CM5 charge of LA (e): -0.062
CM5 charge of LB (e): 0.006
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 6.211
Electronic energy of H2 binding, ΔE = -5.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -1.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 8.8 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 6.254
Electronic energy of H2 binding, ΔE = -4.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -4.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 4.9 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 6.318
Electronic energy of H2 binding, ΔE = -17.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -15.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -3.6 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å): 6.320
Electronic energy of H2 binding, ΔE = -14.0 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_HCOOH
LA-LB distance (d/Å): 6.320
Electronic energy of H2 binding, ΔE = -12.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -10.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 4.1 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 6.333
Electronic energy of H2 binding, ΔE = -19.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -17.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -3.8 kcal/mol
xyz coordinates: Download