FLPID: 0BN09011
FLP
LA-LB distance (d/Å): 2.493
hydride affinity (ΔG°H−/eV):-3.73
proton affinity (ΔG°H+/eV):7.69
HOMO-LUMO Gap (ΔEg/eV): 6.61
hardness of LA (η/eV):0.121
softness of LA (S/eV):4.116
CM5 charge of LA (e): -0.05
CM5 charge of LB (e): -0.50
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 2.491
Electronic energy of H2 binding, ΔE = -7.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -1.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 8.3 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 2.405
Electronic energy of H2 binding, ΔE = -16.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -14.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 0.1 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 2.483
Electronic energy of H2 binding, ΔE = -24.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -21.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -8.3 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å): 2.415
Electronic energy of H2 binding, ΔE = -36.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -32.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -16.6 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 2.482
Electronic energy of H2 binding, ΔE = -35.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -32.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -16.7 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 2.479
Electronic energy of H2 binding, ΔE = -19.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -18.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -3.2 kcal/mol
xyz coordinates: Download