FLPID: 0BP18031
FLP
LA-LB distance (d/Å):3.542
hydride affinity (ΔG°H−/eV) :-4.85
proton affinity (ΔG°H+/eV) :7.75
HOMO-LUMO Gap (ΔEg/eV):5.1
hardness of LA (η/eV):0.094
softness of LA (S/eV):5.331
CM5 charge of LA (e):-0.063
CM5 charge of LB (e):0.005
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 3.766
Electronic energy of H2 binding, ΔE = -10.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -6.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 2.5 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 3.922
Electronic energy of H2 binding, ΔE = -5.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -4.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 9.5 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 3.880
Electronic energy of H2 binding, ΔE = -23.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -22.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -9.0 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):4.256
Electronic energy of H2 binding, ΔE = -10.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -9.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 7.8 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 4.207
Electronic energy of H2 binding, ΔE = -32.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -31.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -18.1 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 3.935
Electronic energy of H2 binding, ΔE = -23.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -22.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -7.9 kcal/mol
xyz coordinates: Download