FLPID: 0BP12021
FLP
LA-LB distance (d/Å):7.449
hydride affinity (ΔG°H−/eV) :-4.91
proton affinity (ΔG°H+/eV) :7.53
HOMO-LUMO Gap (ΔEg/eV):5.7
hardness of LA (η/eV):0.104
softness of LA (S/eV):4.788
CM5 charge of LA (e):-0.064
CM5 charge of LB (e):-0.041
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 7.466
Electronic energy of H2 binding, ΔE = 1.3 kcal/mol
Ethalpy of H2 binding, ΔH° = 5.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 15.5 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):7.496
Electronic energy of H2 binding, ΔE = -4.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -3.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 3.0 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):7.437
Electronic energy of H2 binding, ΔE = -6.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -5.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° =1.8 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å): 7.443
Electronic energy of H2 binding, ΔE = -4.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -3.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 4.6 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 7.431
Electronic energy of H2 binding, ΔE = -14.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -13.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -5.0 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 7.432
Electronic energy of H2 binding, ΔE = -7.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -6.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 3.4 kcal/mol
xyz coordinates: Download