FLPID: 0BP19021
FLP
LA-LB distance (d/Å): 2.756
hydride affinity (ΔG°H−/eV):-4.25
proton affinity (ΔG°H+/eV):7.99
HOMO-LUMO Gap (ΔEg/eV): 4.20
hardness of LA (η/eV):0.123
softness of LA (S/eV):4.078
CM5 charge of LA (e): -0.07
CM5 charge of LB (e): -0.03
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 2.563
Electronic energy of H2 binding, ΔE = -9.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -4.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 1.4 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 2.426
Electronic energy of H2 binding, ΔE = -11.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -9.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 0.6 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 2.629
Electronic energy of H2 binding, ΔE = -13.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -10.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -0.5 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å): 2.838
Electronic energy of H2 binding, ΔE = -36.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -33.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -22.2 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):2.710
Electronic energy of H2 binding, ΔE = -37.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -35.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -23.6 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):
Electronic energy of H2 binding, ΔE = -15.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -12.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -1.9 kcal/mol
xyz coordinates: Download