FLPID: 0BP14011
FLP
LA-LB distance (d/Å): 3.253
hydride affinity (ΔG°H−/eV):-3.24
proton affinity (ΔG°H+/eV):7.81
HOMO-LUMO Gap (ΔEg/eV): 5.55
hardness of LA (η/eV):0.102
softness of LA (S/eV):4.903
CM5 charge of LA (e): 0.06
CM5 charge of LB (e): -0.01
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 3.295
Electronic energy of H2 binding, ΔE = 18.0 kcal/mol
Ethalpy of H2 binding, ΔH° = 21.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 32.5 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 3.016
Electronic energy of H2 binding, ΔE = 4.9 kcal/mol
Ethalpy of H2 binding, ΔH° = 5.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 18.0 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 3.211
Electronic energy of H2 binding, ΔE = -8.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -6.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 2.7 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):3.239
Electronic energy of H2 binding, ΔE = -24.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -21.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 6.9 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 3.232
Electronic energy of H2 binding, ΔE = -12.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -12.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 1.0 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 3.247
Electronic energy of H2 binding, ΔE = -9.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -7.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 5.5 kcal/mol
xyz coordinates: Download