FLPID: 0BN15011
FLP
LA-LB distance (d/Å): 3.320
hydride affinity (ΔG°H−/eV):-3.34
proton affinity (ΔG°H+/eV):7.52
HOMO-LUMO Gap (ΔEg/eV): 6.56
hardness of LA (η/eV):0.120
softness of LA (S/eV):4.151
CM5 charge of LA (e): -0.05
CM5 charge of LB (e): -0.32
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 3.212
Electronic energy of H2 binding, ΔE = -0.1 kcal/mol
Ethalpy of H2 binding, ΔH° = 5.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 15.9 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 3.477
Electronic energy of H2 binding, ΔE = 7.5 kcal/mol
Ethalpy of H2 binding, ΔH° = 9.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 23.1 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 3.346
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° = -5.1 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å): 3.418
Electronic energy of H2 binding, ΔE = -15.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -11.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 4.4 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 3.345
Electronic energy of H2 binding, ΔE = -14.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -13.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -3.5 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 3.411
Electronic energy of H2 binding, ΔE = -21.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -19.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -4.2 kcal/mol
xyz coordinates: Download