FLPID: 0BP08012
FLP
LA-LB distance (d/Å): 1.790
hydride affinity (ΔG°H−/eV):-4.74
proton affinity (ΔG°H+/eV):8.23
HOMO-LUMO Gap (ΔEg/eV): 6.69
hardness of LA (η/eV):0.123
softness of LA (S/eV):4.067
CM5 charge of LA (e): -0.16
CM5 charge of LB (e): 0.06
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 1.989
Electronic energy of H2 binding, ΔE = -35.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -30.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -20.4 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 2.105
Electronic energy of H2 binding, ΔE = -14.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -13.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 0.0 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 2.209
Electronic energy of H2 binding, ΔE = -41.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -41.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -27.8 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å): 1.993
Electronic energy of H2 binding, ΔE = -4.2 kcal/mol
Ethalpy of H2 binding, ΔH° = 2.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 13.4 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 2.119
Electronic energy of H2 binding, ΔE = -42.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -41.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -25.9 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 2.031
Electronic energy of H2 binding, ΔE = -12.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -11.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 5.2 kcal/mol
xyz coordinates: Download