FLPID: 0BN15033
FLP
LA-LB distance (d/Å):1.602
hydride affinity (ΔG°H−/eV) :-4.17
proton affinity (ΔG°H+/eV) :8.19
HOMO-LUMO Gap (ΔEg/eV):7.6
hardness of LA (η/eV):0.139
softness of LA (S/eV):3.585
CM5 charge of LA (e):-0.157
CM5 charge of LB (e):-0.238
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):2.969
Electronic energy of H2 binding, ΔE = -9.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -3.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 6.0 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):2.758
Electronic energy of H2 binding, ΔE = -8.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -6.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 6.2 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):2.882
Electronic energy of H2 binding, ΔE = -26.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -24.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -13.4kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):2.869
Electronic energy of H2 binding, ΔE = -32.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -28.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -13.6 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):3.164
Electronic energy of H2 binding, ΔE = -36.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -33.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -19.7 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):2.995
Electronic energy of H2 binding, ΔE = -23.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -21.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -9.1 kcal/mol
xyz coordinates: Download