FLPID: 0BP09021
FLP
LA-LB distance (d/Å): 1.756
hydride affinity (ΔG°H−/eV):-5.02
proton affinity (ΔG°H+/eV):9.43
HOMO-LUMO Gap (ΔEg/eV): 3.97
hardness of LA (η/eV):0.073
softness of LA (S/eV):6.852
CM5 charge of LA (e): -0.20
CM5 charge of LB (e): 0.08
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 1.952
Electronic energy of H2 binding, ΔE = -40.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -36.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -27.0 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 1.998
Electronic energy of H2 binding, ΔE = -19.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -19.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -6.4 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 2.017
Electronic energy of H2 binding, ΔE = -49.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -49.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -37.5 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å): 1.997
Electronic energy of H2 binding, ΔE = -18.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -16.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -1.0 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 2.005
Electronic energy of H2 binding, ΔE = -42.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -44.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -36.2 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 1.969
Electronic energy of H2 binding, ΔE = -23.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -21.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -6.9 kcal/mol
xyz coordinates: Download