FLPID: 0AP19012
FLP
LA-LB distance (d/Å):3.133
hydride affinity (ΔG°H−/eV) :-3.64
proton affinity (ΔG°H+/eV) :7.32
HOMO-LUMO Gap (ΔEg/eV):6.3
hardness of LA (η/eV):0.115
softness of LA (S/eV):4.330
CM5 charge of LA (e):0.272
CM5 charge of LB (e):-0.007
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 3.065
Electronic energy of H2 binding, ΔE = 3.6 kcal/mol
Ethalpy of H2 binding, ΔH° = 6.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 14.6 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 3.176
Electronic energy of H2 binding, ΔE = -4.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -2.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 6.6 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 3.329
Electronic energy of H2 binding, ΔE = -23.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -21.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -10.4 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å): 3.209
Electronic energy of H2 binding, ΔE = -11.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -10.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 0.2 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 3.157
Electronic energy of H2 binding, ΔE = -42.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -42.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -30.8 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 3.259
Electronic energy of H2 binding, ΔE = -23.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -22.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -9.1 kcal/mol
xyz coordinates: Download