FLPID: 0ṠN16011
FLP
LA-LB distance (d/Å):2.195
hydride affinity (ΔG°H−/eV) :-2.63
proton affinity (ΔG°H+/eV) :7.44
HOMO-LUMO Gap (ΔEg/eV):8.5
hardness of LA (η/eV):0.156
softness of LA (S/eV):3.200
CM5 charge of LA (e):0.251
CM5 charge of LB (e):-0.365
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 2.999
Electronic energy of H2 binding, ΔE = 15.5kcal/mol
Ethalpy of H2 binding, ΔH° = 21.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 29.6 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 2.999
Electronic energy of H2 binding, ΔE = -10.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -8.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 5.6 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 3.036
Electronic energy of H2 binding, ΔE = -13.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -10.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 1.7 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å): 2.100
Electronic energy of H2 binding, ΔE = -24.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -20.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -5.7 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 3.090
Electronic energy of H2 binding, ΔE = -16.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -16.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -4.4 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 2.991
Electronic energy of H2 binding, ΔE = -11.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -9.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 2.7 kcal/mol
xyz coordinates: Download