FLPID: 0BP17011
FLP
LA-LB distance (d/Å): 3.846
hydride affinity (ΔG°H−/eV):-5.00
proton affinity (ΔG°H+/eV):7.52
HOMO-LUMO Gap (ΔEg/eV): 4.90
hardness of LA (η/eV):0.090
softness of LA (S/eV):5.557
CM5 charge of LA (e): -0.05
CM5 charge of LB (e): -0.01
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 3.612
Electronic energy of H2 binding, ΔE = -16.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -12.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -3.1 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.388
Electronic energy of H2 binding, ΔE = -0.7 kcal/mol
Ethalpy of H2 binding, ΔH° = 0.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 13.3 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 3.557
Electronic energy of H2 binding, ΔE = -8.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -7.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 2.8 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):4.096
Electronic energy of H2 binding, ΔE = -3.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -1.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 12.8 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):3.938
Electronic energy of H2 binding, ΔE = -16.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -14.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -1.5 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 3.586
Electronic energy of H2 binding, ΔE = -12.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -11.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 1.0 kcal/mol
xyz coordinates: Download