FLPID: 0BP14021
FLP
LA-LB distance (d/Å): 3.445
hydride affinity (ΔG°H−/eV) :-5.25
proton affinity (ΔG°H+/eV) :7.98
HOMO-LUMO Gap (ΔEg/eV):5.0
hardness of LA (η/eV):0.093
softness of LA (S/eV):5.401
CM5 charge of LA (e): -0.075
CM5 charge of LB (e): 0.018
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 3.038
Electronic energy of H2 binding, ΔE = -19.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -15.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -5.1 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):2.163
Electronic energy of H2 binding, ΔE = -16.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -14.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 2.9 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):3.242
Electronic energy of H2 binding, ΔE = -19.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -17.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -3.7 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):3.124
Electronic energy of H2 binding, ΔE = -43.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -39.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -22.6 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):3.250
Electronic energy of H2 binding, ΔE = -19.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -18.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -3.5 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):3.416
Electronic energy of H2 binding, ΔE = -19.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -18.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -5.4 kcal/mol
xyz coordinates: Download