FLPID: 0BP14022
FLP
LA-LB distance (d/Å):2.09
hydride affinity (ΔG°H−/eV) :-4.98
proton affinity (ΔG°H+/eV) :8.23
HOMO-LUMO Gap (ΔEg/eV): 7.2
hardness of LA (η/eV):0.132
softness of LA (S/eV):3.781
CM5 charge of LA (e): -0.201
CM5 charge of LB (e): 0.146
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):3.036
Electronic energy of H2 binding, ΔE = -9.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -5.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -0.3 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.105
Electronic energy of H2 binding, ΔE = -3.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -2.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 10.0 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):3.214
Electronic energy of H2 binding, ΔE = -21.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -20.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -9.5 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):3.214
Electronic energy of H2 binding, ΔE = -30.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -27.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -15.7 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):3.551
Electronic energy of H2 binding, ΔE = -2.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -2.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 8.8 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):3.406
Electronic energy of H2 binding, ΔE = -11.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -11.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -1.1 kcal/mol
xyz coordinates: Download