FLPID: 0BP17031
FLP
LA-LB distance (d/Å):2.999
hydride affinity (ΔG°H−/eV) :-4.75
proton affinity (ΔG°H+/eV) :8.35
HOMO-LUMO Gap (ΔEg/eV):5.4
hardness of LA (η/eV):0.100
softness of LA (S/eV):5.015
CM5 charge of LA (e):-0.077
CM5 charge of LB (e):0.012
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):2.736
Electronic energy of H2 binding, ΔE = -2.9 kcal/mol
Ethalpy of H2 binding, ΔH° = 1.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 9.3 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):2.755
Electronic energy of H2 binding, ΔE = -7.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -5.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 6.0 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):3.033
Electronic energy of H2 binding, ΔE = -15.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -13.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -1.6 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):3.029
Electronic energy of H2 binding, ΔE = -9.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -7.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 6.3 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):3.019
Electronic energy of H2 binding, ΔE = -11.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -9.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 3.7 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):3.042
Electronic energy of H2 binding, ΔE = -16.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -14.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -1.6 kcal/mol
xyz coordinates: Download