FLPID: 0BP16021
FLP
LA-LB distance (d/Å):2.121
hydride affinity (ΔG°H−/eV) :-4.17
proton affinity (ΔG°H+/eV) :8.16
HOMO-LUMO Gap (ΔEg/eV):7.7
hardness of LA (η/eV):0.142
softness of LA (S/eV):3.531
CM5 charge of LA (e):-0.210
CM5 charge of LB (e):0.148
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):3.354
Electronic energy of H2 binding, ΔE = 3.5 kcal/mol
Ethalpy of H2 binding, ΔH° = 7.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 12.0 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.399
Electronic energy of H2 binding, ΔE = 7.9 kcal/mol
Ethalpy of H2 binding, ΔH° = 8.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 19.1 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):3.617
Electronic energy of H2 binding, ΔE = -9.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -9.2kcal/mol
Gibbs free energy of H2 binding, ΔG° = 0.2 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):
Electronic energy of H2 binding, ΔE = -19.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -17.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -8.1 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):4.387
Electronic energy of H2 binding, ΔE = -4.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -4.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 3.3 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):3.500
Electronic energy of H2 binding, ΔE = -9.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -8.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 2.2 kcal/mol
xyz coordinates: Download