FLPID: 0BP13021
FLP
LA-LB distance (d/Å): 2.028
hydride affinity (ΔG°H−/eV):-4.68
proton affinity (ΔG°H+/eV):8.72
HOMO-LUMO Gap (ΔEg/eV): 6.55
hardness of LA (η/eV):0.120
softness of LA (S/eV):4.157
CM5 charge of LA (e): -0.22
CM5 charge of LB (e): 0.15
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 3.233
Electronic energy of H2 binding, ΔE = -0.9 kcal/mol
Ethalpy of H2 binding, ΔH° = 3.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 12.9 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 3.078
Electronic energy of H2 binding, ΔE = 0.9 kcal/mol
Ethalpy of H2 binding, ΔH° = 1.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 15.5 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 3.211
Electronic energy of H2 binding, ΔE = -8.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -6.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 6.6 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å): 2.060
Electronic energy of H2 binding, ΔE = -4.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -3.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 9.3 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 2.029
Electronic energy of H2 binding, ΔE = -10.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -8.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 2.2 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 3.408
Electronic energy of H2 binding, ΔE = -8.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -8.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 4.6 kcal/mol
xyz coordinates: Download