FLPID: 0BP16041
FLP
LA-LB distance (d/Å):2.235
hydride affinity (ΔG°H−/eV) :-4.75
proton affinity (ΔG°H+/eV) :7.63
HOMO-LUMO Gap (ΔEg/eV):6.9
hardness of LA (η/eV):0.128
softness of LA (S/eV):3.918
CM5 charge of LA (e):-0.177
CM5 charge of LB (e):0.120
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 3.105
Electronic energy of H2 binding, ΔE = -13.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -9.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -1.4 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.096
Electronic energy of H2 binding, ΔE = -13.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -12.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 0.9 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 3.244
Electronic energy of H2 binding, ΔE = -23.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -22.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -11.2 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):3.107
Electronic energy of H2 binding, ΔE = -37.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -34.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -18.9 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):3.395
Electronic energy of H2 binding, ΔE = -24.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -24.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -12.7 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 3.239
Electronic energy of H2 binding, ΔE = -24.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -24.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -11.8 kcal/mol
xyz coordinates: Download