FLPID: 0BP09011
FLP
LA-LB distance (d/Å):2.082
hydride affinity (ΔG°H−/eV) :-4.13
proton affinity (ΔG°H+/eV) :8.19
HOMO-LUMO Gap (ΔEg/eV):7.6
hardness of LA (η/eV):0.140
softness of LA (S/eV):3.573
CM5 charge of LA (e):-0.221
CM5 charge of LB (e):0.149
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):3.363
Electronic energy of H2 binding, ΔE = 4.1 kcal/mol
Ethalpy of H2 binding, ΔH° = 7.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 13.3 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.430
Electronic energy of H2 binding, ΔE = 6.9 kcal/mol
Ethalpy of H2 binding, ΔH° = 7.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 16.8 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):3.772
Electronic energy of H2 binding, ΔE = -7.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -7.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -1.1 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):
Electronic energy of H2 binding, ΔE = -23.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -21.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -11.0 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):3.953
Electronic energy of H2 binding, ΔE = -3.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -2.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 8.1 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):3.718
Electronic energy of H2 binding, ΔE = -3.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -3.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 5.3 kcal/mol
xyz coordinates: Download