FLPID: 0BP06011
FLP
LA-LB distance (d/Å): 3.149
hydride affinity (ΔG°H−/eV):-4.48
proton affinity (ΔG°H+/eV):7.48
HOMO-LUMO Gap (ΔEg/eV): 5.13
hardness of LA (η/eV):0.094
softness of LA (S/eV):5.304
CM5 charge of LA (e): -0.10
CM5 charge of LB (e): 0.01
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 3.097
Electronic energy of H2 binding, ΔE = -18.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -14.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -3.3 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.209
Electronic energy of H2 binding, ΔE = -14.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -12.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 4.2 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):3.347
Electronic energy of H2 binding, ΔE = -18.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -16.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -2.5 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):3.524
Electronic energy of H2 binding, ΔE = -7.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -5.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 9.5 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):3.188
Electronic energy of H2 binding, ΔE = -38.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -36.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -21.4 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):3.346
Electronic energy of H2 binding, ΔE = -20.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -18.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -4.1 kcal/mol
xyz coordinates: Download