FLPID: 0BP18011
FLP
LA-LB distance (d/Å): 2.868
hydride affinity (ΔG°H−/eV):-4.61
proton affinity (ΔG°H+/eV):7.89
HOMO-LUMO Gap (ΔEg/eV): 5.95
hardness of LA (η/eV):0.109
softness of LA (S/eV):4.570
CM5 charge of LA (e): 0.02
CM5 charge of LB (e): 0.13
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 2.648
Electronic energy of H2 binding, ΔE = -15.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -10.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -2.0 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 2.533
Electronic energy of H2 binding, ΔE = -10.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -9.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 3.7 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 2.689
Electronic energy of H2 binding, ΔE = -32.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -32.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -18.9 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å): 2.855
Electronic energy of H2 binding, ΔE = -6.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -4.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 5.1 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):2.847
Electronic energy of H2 binding, ΔE = -37.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -37.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -23.9 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):
Electronic energy of H2 binding, ΔE = -16.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -15.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -1.9 kcal/mol
xyz coordinates: Download