FLPID: 0BP15042
FLP
LA-LB distance (d/Å):3.257
hydride affinity (ΔG°H−/eV) :-2.71
proton affinity (ΔG°H+/eV) :7.62
HOMO-LUMO Gap (ΔEg/eV):6.7
hardness of LA (η/eV):0.124
softness of LA (S/eV):4.041
CM5 charge of LA (e):0.037
CM5 charge of LB (e):-0.004
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 3.160
Electronic energy of H2 binding, ΔE = 29.5 kcal/mol
Ethalpy of H2 binding, ΔH° = 32.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 41.3 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.260
Electronic energy of H2 binding, ΔE = -6.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -5.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 3.8 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 3.250
Electronic energy of H2 binding, ΔE = -9.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -7.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 1.3 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):3.252
Electronic energy of H2 binding, ΔE = -6.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -4.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 4.6 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):3.235
Electronic energy of H2 binding, ΔE = -15.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -14.2kcal/mol
Gibbs free energy of H2 binding, ΔG° = -3.9 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):3.227
Electronic energy of H2 binding, ΔE = -8.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -7.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 1.9 kcal/mol
xyz coordinates: Download