FLPID: 0BP13011
FLP
LA-LB distance (d/Å): 3.462
hydride affinity (ΔG°H−/eV):-4.88
proton affinity (ΔG°H+/eV):7.42
HOMO-LUMO Gap (ΔEg/eV): 3.99
hardness of LA (η/eV):0.073
softness of LA (S/eV):6.823
CM5 charge of LA (e): -0.06
CM5 charge of LB (e): -0.02
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 3.449
Electronic energy of H2 binding, ΔE = -17.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -13.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -3.0 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 3.298
Electronic energy of H2 binding, ΔE = -18.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -17.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -1.6 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 3.539
Electronic energy of H2 binding, ΔE = -31.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -30.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -18.0 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):3.281
Electronic energy of H2 binding, ΔE = -44.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -41.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -24.9 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 3.639
Electronic energy of H2 binding, ΔE = -40.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -39.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -25.5 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 3.499
Electronic energy of H2 binding, ΔE = -29.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -28.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -12.5 kcal/mol
xyz coordinates: Download