FLPID: 0BP15022
FLP
LA-LB distance (d/Å): 4.084
hydride affinity (ΔG°H−/eV):-4.89
proton affinity (ΔG°H+/eV):7.51
HOMO-LUMO Gap (ΔEg/eV): 4.93
hardness of LA (η/eV):0.091
softness of LA (S/eV):5.515
CM5 charge of LA (e): -0.06
CM5 charge of LB (e): -0.00
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 4.029
Electronic energy of H2 binding, ΔE = -9.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -5.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 3.3 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.964
Electronic energy of H2 binding, ΔE = 4.2 kcal/mol
Ethalpy of H2 binding, ΔH° = 5.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 19.0 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):4.089
Electronic energy of H2 binding, ΔE = -26.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -25.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -12.7 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):3.883
Electronic energy of H2 binding, ΔE = -26.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -23.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -8.7 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):4.490
Electronic energy of H2 binding, ΔE = -27.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -28.8kcal/mol
Gibbs free energy of H2 binding, ΔG° = -13.4 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):4.263
Electronic energy of H2 binding, ΔE = -23.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -22.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -9.8 kcal/mol
xyz coordinates: Download