FLPID: 0BN17011
FLP
LA-LB distance (d/Å): 3.008
hydride affinity (ΔG°H−/eV):-4.87
proton affinity (ΔG°H+/eV):7.94
HOMO-LUMO Gap (ΔEg/eV): 4.90
hardness of LA (η/eV):0.090
softness of LA (S/eV):5.555
CM5 charge of LA (e): -0.06
CM5 charge of LB (e): -0.32
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 2.997
Electronic energy of H2 binding, ΔE = -20.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -14.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -6.1 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.077
Electronic energy of H2 binding, ΔE = 4.0 kcal/mol
Ethalpy of H2 binding, ΔH° = 6.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 20.4 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):3.097
Electronic energy of H2 binding, ΔE = -38.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -35.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -22.9 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å): 3.084
Electronic energy of H2 binding, ΔE = -21.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -17.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -1.6 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):3.440
Electronic energy of H2 binding, ΔE = -31.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -28.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -13.6 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 3.221
Electronic energy of H2 binding, ΔE = -11.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -9.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 4.2 kcal/mol
xyz coordinates: Download