FLPID: 0BP15023
FLP
LA-LB distance (d/Å): 4.386
hydride affinity (ΔG°H−/eV):-4.82
proton affinity (ΔG°H+/eV):7.67
HOMO-LUMO Gap (ΔEg/eV): 5.15
hardness of LA (η/eV):0.095
softness of LA (S/eV):5.289
CM5 charge of LA (e): -0.07
CM5 charge of LB (e): -0.03
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 4.438
Electronic energy of H2 binding, ΔE = -7.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -3.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 4.6 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 4.149
Electronic energy of H2 binding, ΔE = -4.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -3.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 10.6 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 4.158
Electronic energy of H2 binding, ΔE = -22.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -20.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -9.1 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):4.363
Electronic energy of H2 binding, ΔE = -8.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -6.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 6.7 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):4.583
Electronic energy of H2 binding, ΔE = -11.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -9.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 3.5 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):4.169
Electronic energy of H2 binding, ΔE = -22.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -20.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -7.2 kcal/mol
xyz coordinates: Download