FLPID: 0BP20051
FLP
LA-LB distance (d/Å): 2.086
hydride affinity (ΔG°H−/eV):-4.59
proton affinity (ΔG°H+/eV):7.98
HOMO-LUMO Gap (ΔEg/eV): 7.02
hardness of LA (η/eV):0.129
softness of LA (S/eV):3.874
CM5 charge of LA (e): -0.21
CM5 charge of LB (e): 0.11
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 3.055
Electronic energy of H2 binding, ΔE = -7.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -3.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 3.7 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 3.127
Electronic energy of H2 binding, ΔE = -7.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -7.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 3.9 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 2.027
Electronic energy of H2 binding, ΔE = -3.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -2.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 6.4 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):3.139
Electronic energy of H2 binding, ΔE = -36.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -34.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -21.7 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):3.407
Electronic energy of H2 binding, ΔE = -27.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -27.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -16.8 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):3.591
Electronic energy of H2 binding, ΔE = -15.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -13.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -2.9 kcal/mol
xyz coordinates: Download