FLPID: 0BP12011
FLP
LA-LB distance (d/Å): 2.152
hydride affinity (ΔG°H−/eV):-4.42
proton affinity (ΔG°H+/eV):7.73
HOMO-LUMO Gap (ΔEg/eV): 5.62
hardness of LA (η/eV):0.103
softness of LA (S/eV):4.843
CM5 charge of LA (e): -0.20
CM5 charge of LB (e): 0.13
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 3.542
Electronic energy of H2 binding, ΔE = -4.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -0.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 6.9 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 3.225
Electronic energy of H2 binding, ΔE = -9.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -8.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 3.9 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 3.331
Electronic energy of H2 binding, ΔE = -21.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -20.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -11.7 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):3.635
Electronic energy of H2 binding, ΔE = 5.7 kcal/mol
Ethalpy of H2 binding, ΔH° = 6.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 18.0 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 3.438
Electronic energy of H2 binding, ΔE = -15.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -16.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -7.7 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 3.372
Electronic energy of H2 binding, ΔE = -13.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -13.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 0.0 kcal/mol
xyz coordinates: Download