FLPID: 0BP09013
FLP
LA-LB distance (d/Å):2.104
hydride affinity (ΔG°H−/eV) :-4.95
proton affinity (ΔG°H+/eV) :7.74
HOMO-LUMO Gap (ΔEg/eV):7.6
hardness of LA (η/eV):0.139
softness of LA (S/eV):3.601
CM5 charge of LA (e):-0.200
CM5 charge of LB (e):0.137
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):3.163
Electronic energy of H2 binding, ΔE = -13.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -9.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -1.8 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.133
Electronic energy of H2 binding, ΔE = -4.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -3.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 7.7 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):3.283
Electronic energy of H2 binding, ΔE = -26.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -26.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -15.9 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):
Electronic energy of H2 binding, ΔE = -35.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -32.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -20.1 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):3.413
Electronic energy of H2 binding, ΔE = -33.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -33.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -20.6 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):
Electronic energy of H2 binding, ΔE = -23.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -22.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -11.5 kcal/mol
xyz coordinates: Download