FLPID: 0BP07011
FLP
LA-LB distance (d/Å): 2.217
hydride affinity (ΔG°H−/eV):-4.60
proton affinity (ΔG°H+/eV):7.72
HOMO-LUMO Gap (ΔEg/eV): 5.26
hardness of LA (η/eV):0.097
softness of LA (S/eV):5.170
CM5 charge of LA (e): -0.18
CM5 charge of LB (e): 0.11
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 3.193
Electronic energy of H2 binding, ΔE = -5.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -1.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 6.5 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 3.156
Electronic energy of H2 binding, ΔE = -5.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -4.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 8.1 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 3.253
Electronic energy of H2 binding, ΔE = -16.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -16.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -5.4 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):
Electronic energy of H2 binding, ΔE = -33.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -30.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -16.1 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 3.460
Electronic energy of H2 binding, ΔE = -27.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -27.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -16.8 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):3.370
Electronic energy of H2 binding, ΔE = -16.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -15.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -4.7 kcal/mol
xyz coordinates: Download