FLPID: 0BP17021
FLP
LA-LB distance (d/Å): 3.187
hydride affinity (ΔG°H−/eV):-5.05
proton affinity (ΔG°H+/eV):7.95
HOMO-LUMO Gap (ΔEg/eV): 4.65
hardness of LA (η/eV):0.085
softness of LA (S/eV):5.853
CM5 charge of LA (e): 0.00
CM5 charge of LB (e): -0.03
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 3.206
Electronic energy of H2 binding, ΔE = -8.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -4.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 1.7 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 3.279
Electronic energy of H2 binding, ΔE = -21.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -19.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -8.9 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 3.354
Electronic energy of H2 binding, ΔE = -17.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -15.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -7.6 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):3.190
Electronic energy of H2 binding, ΔE = -38.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -35.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -23.2 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):4.082
Electronic energy of H2 binding, ΔE = -30.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -29.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -20.6 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 3.500
Electronic energy of H2 binding, ΔE = -16.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -14.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -5.6 kcal/mol
xyz coordinates: Download