FLPID: 0BP20031
FLP
LA-LB distance (d/Å): 3.080
hydride affinity (ΔG°H−/eV):-4.55
proton affinity (ΔG°H+/eV):7.84
HOMO-LUMO Gap (ΔEg/eV): 5.40
hardness of LA (η/eV):
softness of LA (S/eV):
CM5 charge of LA (e): -0.26
CM5 charge of LB (e): 0.15
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 3.565
Electronic energy of H2 binding, ΔE = 1.7 kcal/mol
Ethalpy of H2 binding, ΔH° = 6.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 12.7 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.109
Electronic energy of H2 binding, ΔE = -0.6 kcal/mol
Ethalpy of H2 binding, ΔH° = 0.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 5.7 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):3.082
Electronic energy of H2 binding, ΔE = -4.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -3.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 4.3 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):3.135
Electronic energy of H2 binding, ΔE = -6.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -5.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 2.9 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 3.135
Electronic energy of H2 binding, ΔE = -11.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -10.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -1.6 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):
Electronic energy of H2 binding, ΔE = kcal/mol
Ethalpy of H2 binding, ΔH° = kcal/mol
Gibbs free energy of H2 binding, ΔG° = kcal/mol
xyz coordinates: Download