FLPID: 0BP19052
FLP
LA-LB distance (d/Å): 2.174
hydride affinity (ΔG°H−/eV) :-4.50
proton affinity (ΔG°H+/eV) :7.87
HOMO-LUMO Gap (ΔEg/eV): 6.8
hardness of LA (η/eV):0.125
softness of LA (S/eV):4.002
CM5 charge of LA (e): -0.186
CM5 charge of LB (e): 0.125
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 3.117
Electronic energy of H2 binding, ΔE = -6.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -1.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 5.8 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 3.100
Electronic energy of H2 binding, ΔE = -8.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -7.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 6.5 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 3.211
Electronic energy of H2 binding, ΔE = -19.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -18.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -7.5 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å): 3.106
Electronic energy of H2 binding, ΔE = -35.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -32.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -17.7 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 3.212
Electronic energy of H2 binding, ΔE = -24.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -23.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -12.2 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):3.180
Electronic energy of H2 binding, ΔE = -17.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -16.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -2.9 kcal/mol
xyz coordinates: Download