FLPID: 0BP16061
FLP
LA-LB distance (d/Å): 2.938
hydride affinity (ΔG°H−/eV):-4.66
proton affinity (ΔG°H+/eV):7.86
HOMO-LUMO Gap (ΔEg/eV): 5.70
hardness of LA (η/eV):0.105
softness of LA (S/eV):4.773
CM5 charge of LA (e): -0.08
CM5 charge of LB (e): -0.02
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 2.831
Electronic energy of H2 binding, ΔE = -16.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -12.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -3.1 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 2.737
Electronic energy of H2 binding, ΔE = -23.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -22.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -10.7 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 2.915
Electronic energy of H2 binding, ΔE = -13.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -12.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -1.3 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):2.891
Electronic energy of H2 binding, ΔE = -52.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -49.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -35.1 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):2.944
Electronic energy of H2 binding, ΔE = -35.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -35.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -23.2 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):2.950
Electronic energy of H2 binding, ΔE = -18.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -17.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -4.3 kcal/mol
xyz coordinates: Download