FLPID: 0BP11011
FLP
LA-LB distance (d/Å):1.910
hydride affinity (ΔG°H−/eV) :-3.85
proton affinity (ΔG°H+/eV) :7.90
HOMO-LUMO Gap (ΔEg/eV):5.3
hardness of LA (η/eV):0.098
softness of LA (S/eV):5.106
CM5 charge of LA (e):-0.094
CM5 charge of LB (e):-0.004
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):3.008
Electronic energy of H2 binding, ΔE = 0.3 kcal/mol
Ethalpy of H2 binding, ΔH° = 4.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 11.8 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 3.058
Electronic energy of H2 binding, ΔE = -9.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -8.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 3.7 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):3.493
Electronic energy of H2 binding, ΔE = -24.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -22.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -9.0 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å): 3.066
Electronic energy of H2 binding, ΔE = -45.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -41.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -28.3 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 3.003
Electronic energy of H2 binding, ΔE = -27.3 kcal/mol
Ethalpy of H2 binding, ΔH° = 26.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -15.1 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 3.609
Electronic energy of H2 binding, ΔE = -23.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -22.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -9.4 kcal/mol
xyz coordinates: Download