FLPID: 0BN17015
FLP
LA-LB distance (d/Å): 2.960
hydride affinity (ΔG°H−/eV):-4.56
proton affinity (ΔG°H+/eV):8.02
HOMO-LUMO Gap (ΔEg/eV): 5.62
hardness of LA (η/eV):0.103
softness of LA (S/eV):4.841
CM5 charge of LA (e): -0.05
CM5 charge of LB (e): -0.32
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 2.961
Electronic energy of H2 binding, ΔE = -15.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -9.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -0.5 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.059
Electronic energy of H2 binding, ΔE = 7.2 kcal/mol
Ethalpy of H2 binding, ΔH° = 9.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 23.6 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 3.058
Electronic energy of H2 binding, ΔE = -37.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -35.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -23.2 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å): 3.050
Electronic energy of H2 binding, ΔE = -21.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -16.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -0.9 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):3.132
Electronic energy of H2 binding, ΔE = -41.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -38.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -25.6 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 3.073
Electronic energy of H2 binding, ΔE = -38.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -36.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -22.8 kcal/mol
xyz coordinates: Download