FLPID: 0PN12011
FLP
LA-LB distance (d/Å): 1.869
hydride affinity (ΔG°H−/eV):-2.60
proton affinity (ΔG°H+/eV):7.20
HOMO-LUMO Gap (ΔEg/eV): 6.35
hardness of LA (η/eV):0.117
softness of LA (S/eV):4.287
CM5 charge of LA (e): 0.24
CM5 charge of LB (e): -0.35
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 2.272
Electronic energy of H2 binding, ΔE = 14.9 kcal/mol
Ethalpy of H2 binding, ΔH° = 20.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 30.6 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 3.048
Electronic energy of H2 binding, ΔE = -27.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -24.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -11.2 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 1.862
Electronic energy of H2 binding, ΔE = -25.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -22.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -11.0 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å): 2.983
Electronic energy of H2 binding, ΔE = -41.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -37.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -22.5 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 1.858
Electronic energy of H2 binding, ΔE = -26.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -24.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -11.4 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 1.850
Electronic energy of H2 binding, ΔE = -7.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -5.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 5.5 kcal/mol
xyz coordinates: Download