FLPID: 0BP07022
FLP
LA-LB distance (d/Å):4.426
hydride affinity (ΔG°H−/eV) :
proton affinity (ΔG°H+/eV) :
HOMO-LUMO Gap (ΔEg/eV):8.1
hardness of LA (η/eV):0.148
softness of LA (S/eV):3.377
CM5 charge of LA (e):-0.245
CM5 charge of LB (e):0.183
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):4.541
Electronic energy of H2 binding, ΔE = 53.2 kcal/mol
Ethalpy of H2 binding, ΔH° = 56.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 60.4 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):4.316
Electronic energy of H2 binding, ΔE = 11.9 kcal/mol
Ethalpy of H2 binding, ΔH° = 11.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 18.5 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):4.408
Electronic energy of H2 binding, ΔE = -8.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -6.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 2.2 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):4.379
Electronic energy of H2 binding, ΔE = -6.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -4.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 4.9 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):4.403
Electronic energy of H2 binding, ΔE = -14.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -12.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -1.1 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):4.429
Electronic energy of H2 binding, ΔE = -7.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -6.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 3.4 kcal/mol
xyz coordinates: Download