FLPID: 0BP09014
FLP
LA-LB distance (d/Å):2.149
hydride affinity (ΔG°H−/eV) :-4.57
proton affinity (ΔG°H+/eV) :7.67
HOMO-LUMO Gap (ΔEg/eV):7.4
hardness of LA (η/eV):0.136
softness of LA (S/eV):3.671
CM5 charge of LA (e):-0.185
CM5 charge of LB (e):0.122
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):3.413
Electronic energy of H2 binding, ΔE = -6.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -2.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 4.3 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.176
Electronic energy of H2 binding, ΔE = -4.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -3.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 9.2 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):3.239
Electronic energy of H2 binding, ΔE = -21.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -20.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -10.6kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):
Electronic energy of H2 binding, ΔE = -28.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -25.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -11.2 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):3.443
Electronic energy of H2 binding, ΔE = -26.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -26.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -13.3 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):
Electronic energy of H2 binding, ΔE = -12.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -11.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -0.7 kcal/mol
xyz coordinates: Download