FLPID: 0BP07021
FLP
LA-LB distance (d/Å):4.352
hydride affinity (ΔG°H−/eV) :
proton affinity (ΔG°H+/eV) :
HOMO-LUMO Gap (ΔEg/eV):8.1
hardness of LA (η/eV):0.149
softness of LA (S/eV):3.361
CM5 charge of LA (e):-0.232
CM5 charge of LB (e):0.201
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):4.484
Electronic energy of H2 binding, ΔE = 41 kcal/mol
Ethalpy of H2 binding, ΔH° = 44.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 49.1 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):4.298
Electronic energy of H2 binding, ΔE = -8.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -7.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 3.6 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 4.334
Electronic energy of H2 binding, ΔE = -8.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -6.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 3.3 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):4.366
Electronic energy of H2 binding, ΔE = -5.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -4.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 6.4 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):4.349
Electronic energy of H2 binding, ΔE = -10.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -8.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 0.3 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):4.354
Electronic energy of H2 binding, ΔE = -8.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -6.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 3.5 kcal/mol
xyz coordinates: Download