FLPID: 0BN14014
FLP
LA-LB distance (d/Å):3.119
hydride affinity (ΔG°H−/eV) :-5.03
proton affinity (ΔG°H+/eV) :7.88
HOMO-LUMO Gap (ΔEg/eV):5.4
hardness of LA (η/eV):0.099
softness of LA (S/eV):5.068
CM5 charge of LA (e):-0.057
CM5 charge of LB (e):-0.321
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):3.138
Electronic energy of H2 binding, ΔE = -16.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -9.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -0.3 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.264
Electronic energy of H2 binding, ΔE = -1.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -0.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 14.6 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):3.308
Electronic energy of H2 binding, ΔE = -34.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -32.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -18.1 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):
Electronic energy of H2 binding, ΔE = -32.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -28.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -13.0 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):
Electronic energy of H2 binding, ΔE = -39.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -37.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -22.6 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):3.346
Electronic energy of H2 binding, ΔE = -35.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -33.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -17.9 kcal/mol
xyz coordinates: Download