FLPID: 0BP14023
FLP
LA-LB distance (d/Å):2.033
hydride affinity (ΔG°H−/eV) :-4.67
proton affinity (ΔG°H+/eV) :8.77
HOMO-LUMO Gap (ΔEg/eV):7.2
hardness of LA (η/eV):0.133
softness of LA (S/eV):3.764
CM5 charge of LA (e):-0.214
CM5 charge of LB (e):0.145
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):3.101
Electronic energy of H2 binding, ΔE = 1.7 kcal/mol
Ethalpy of H2 binding, ΔH° = 5.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 12.9 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.193
Electronic energy of H2 binding, ΔE = 3.5 kcal/mol
Ethalpy of H2 binding, ΔH° = 4.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 17.8 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):3.067
Electronic energy of H2 binding, ΔE = -10.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -8.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 5.2 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):3.426
Electronic energy of H2 binding, ΔE = 33.5 kcal/mol
Ethalpy of H2 binding, ΔH° = 34.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 49.5 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):3.261
Electronic energy of H2 binding, ΔE = -12.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -12.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 1.7 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):3.407
Electronic energy of H2 binding, ΔE = -9.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -8.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 4.2 kcal/mol
xyz coordinates: Download