FLPID: 0ṠP19011
FLP
LA-LB distance (d/Å): 3.359
hydride affinity (ΔG°H−/eV):-2.57
proton affinity (ΔG°H+/eV):7.92
HOMO-LUMO Gap (ΔEg/eV): 5.84
hardness of LA (η/eV):0.107
softness of LA (S/eV):4.659
CM5 charge of LA (e): 0.44
CM5 charge of LB (e): -0.04
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 3.357
Electronic energy of H2 binding, ΔE = -0.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -0.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 4.2 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 3.062
Electronic energy of H2 binding, ΔE = -3.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -2.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 9.0 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 3.192
Electronic energy of H2 binding, ΔE = -9.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -7.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 0.9 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):3.363
Electronic energy of H2 binding, ΔE = -3.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -1.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 6.1 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 3.364
Electronic energy of H2 binding, ΔE = -8.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -6.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 2.5 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 3.192
Electronic energy of H2 binding, ΔE = -9.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -8.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 1.2 kcal/mol
xyz coordinates: Download