FLPID: 0BP19031
FLP
LA-LB distance (d/Å): 2.955
hydride affinity (ΔG°H−/eV):-3.63
proton affinity (ΔG°H+/eV):7.52
HOMO-LUMO Gap (ΔEg/eV): 4.21
hardness of LA (η/eV):0.077
softness of LA (S/eV):6.467
CM5 charge of LA (e): -0.09
CM5 charge of LB (e): -0.03
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 2.957
Electronic energy of H2 binding, ΔE = -5.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -1.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 7.0 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 2.738
Electronic energy of H2 binding, ΔE = -16.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -15.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -4.5 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 2.900
Electronic energy of H2 binding, ΔE = -8.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -7.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 4.0 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):2.924
Electronic energy of H2 binding, ΔE = -42.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -40.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -25.5 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 2.910
Electronic energy of H2 binding, ΔE = -32.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -32.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -19.7 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 2.920
Electronic energy of H2 binding, ΔE = -11.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -10.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 2.1 kcal/mol
xyz coordinates: Download