FLPID: 0BN13012
FLP
LA-LB distance (d/Å):3.035
hydride affinity (ΔG°H−/eV) :-3.38
proton affinity (ΔG°H+/eV) :7.71
HOMO-LUMO Gap (ΔEg/eV):5.8
hardness of LA (η/eV):0.107
softness of LA (S/eV):4.694
CM5 charge of LA (e):-0.097
CM5 charge of LB (e):-0.331
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 2.878
Electronic energy of H2 binding, ΔE = 2.1 kcal/mol
Ethalpy of H2 binding, ΔH° = 8.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 18.5 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.031
Electronic energy of H2 binding, ΔE = 1.7 kcal/mol
Ethalpy of H2 binding, ΔH° = 3.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 18.2 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):2.973
Electronic energy of H2 binding, ΔE = -15.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -14.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -0.7 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å): 3.030
Electronic energy of H2 binding, ΔE = -24.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -20.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -4.4 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 3.073
Electronic energy of H2 binding, ΔE = -19.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -16.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -1.3 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):3.027
Electronic energy of H2 binding, ΔE = -14.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -14.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 1.0 kcal/mol
xyz coordinates: Download