FLPID: 0BP09012
FLP
LA-LB distance (d/Å):2.171
hydride affinity (ΔG°H−/eV) :-4.73
proton affinity (ΔG°H+/eV) :7.79
HOMO-LUMO Gap (ΔEg/eV):7.5
hardness of LA (η/eV):0.138
softness of LA (S/eV):3.635
CM5 charge of LA (e):-0.182
CM5 charge of LB (e):0.127
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):3.167
Electronic energy of H2 binding, ΔE = -7.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -3.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 3.2 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.121
Electronic energy of H2 binding, ΔE = -3.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -2.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 10.0 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):3.245
Electronic energy of H2 binding, ΔE = -28.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -27.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -16.9 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):
Electronic energy of H2 binding, ΔE = -5.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -3.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 8.2 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):3.608
Electronic energy of H2 binding, ΔE = -27.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -27.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -14.4 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):3.234
Electronic energy of H2 binding, ΔE = -22.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -21.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -10.7 kcal/mol
xyz coordinates: Download