FLPID: 0BP15021
FLP
LA-LB distance (d/Å): 5.433
hydride affinity (ΔG°H−/eV):-4.93
proton affinity (ΔG°H+/eV):7.65
HOMO-LUMO Gap (ΔEg/eV): 4.77
hardness of LA (η/eV):0.088
softness of LA (S/eV):5.700
CM5 charge of LA (e): -0.06
CM5 charge of LB (e): -0.01
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 5.169
Electronic energy of H2 binding, ΔE = -4.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -0.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 9.0 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 5.466
Electronic energy of H2 binding, ΔE = -1.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -0.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 9.4 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 5.275
Electronic energy of H2 binding, ΔE = -19.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -16.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -3.4 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):5.298
Electronic energy of H2 binding, ΔE = -19.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -17.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -2.4 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):5.227
Electronic energy of H2 binding, ΔE = -17.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -16.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -3.9 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):5.253
Electronic energy of H2 binding, ΔE = -20.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -18.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -3.9 kcal/mol
xyz coordinates: Download