FLPID: 0ṠP19012
FLP
LA-LB distance (d/Å): 3.435
hydride affinity (ΔG°H−/eV):-3.74
proton affinity (ΔG°H+/eV):7.69
HOMO-LUMO Gap (ΔEg/eV): 5.38
hardness of LA (η/eV):0.099
softness of LA (S/eV):5.062
CM5 charge of LA (e): 0.18
CM5 charge of LB (e): -0.04
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):
Electronic energy of H2 binding, ΔE = 4.8 kcal/mol
Ethalpy of H2 binding, ΔH° = 8.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 16.9 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 3.109
Electronic energy of H2 binding, ΔE = 4.1 kcal/mol
Ethalpy of H2 binding, ΔH° = 5.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 16.9 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 3.438
Electronic energy of H2 binding, ΔE = -3.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -2.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 4.7 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):3.435
Electronic energy of H2 binding, ΔE = -2.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -0.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 6.5 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 3.444
Electronic energy of H2 binding, ΔE = -7.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -6.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 2.9 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 3.537
Electronic energy of H2 binding, ΔE = 4.9 kcal/mol
Ethalpy of H2 binding, ΔH° = 6.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 18.4 kcal/mol
xyz coordinates: Download