FLPID: 0BP20011
FLP
LA-LB distance (d/Å): 1.993
hydride affinity (ΔG°H−/eV):-2.86
proton affinity (ΔG°H+/eV):7.55
HOMO-LUMO Gap (ΔEg/eV): 6.99
hardness of LA (η/eV):0.128
softness of LA (S/eV):3.892
CM5 charge of LA (e): 0.05
CM5 charge of LB (e): -0.05
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 4.096
Electronic energy of H2 binding, ΔE = -20.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -16.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -12.8 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 4.051
Electronic energy of H2 binding, ΔE = -28.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -27.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -18.8 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 1.999
Electronic energy of H2 binding, ΔE = -8.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -6.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 1.0 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):2.017
Electronic energy of H2 binding, ΔE = -2.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -1.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 5.8 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 3.940
Electronic energy of H2 binding, ΔE = -37.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -39.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -32.1 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 1.994
Electronic energy of H2 binding, ΔE = -2.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -1.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 8.4 kcal/mol
xyz coordinates: Download