FLPID: 0BN11031
FLP
LA-LB distance (d/Å):3.258
hydride affinity (ΔG°H−/eV) :-5.08
proton affinity (ΔG°H+/eV) :7.85
HOMO-LUMO Gap (ΔEg/eV):5.3
hardness of LA (η/eV):0.098
softness of LA (S/eV):5.127
CM5 charge of LA (e):-0.058
CM5 charge of LB (e):-0.329
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):3.189
Electronic energy of H2 binding, ΔE = -15.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -8.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -2.1 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.350
Electronic energy of H2 binding, ΔE = -1.0 kcal/mol
Ethalpy of H2 binding, ΔH° = 0.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -13.2 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):3.344
Electronic energy of H2 binding, ΔE = -32.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -30.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -19.7 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):
Electronic energy of H2 binding, ΔE = -1.4 kcal/mol
Ethalpy of H2 binding, ΔH° = 0.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 10.4 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):3.531
Electronic energy of H2 binding, ΔE = -37.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -35.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -22.5 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):
Electronic energy of H2 binding, ΔE = -34.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -32.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -18.6 kcal/mol
xyz coordinates: Download