FLPID: 0BN17014
FLP
LA-LB distance (d/Å): 2.912
hydride affinity (ΔG°H−/eV):-3.88
proton affinity (ΔG°H+/eV):7.91
HOMO-LUMO Gap (ΔEg/eV): 6.56
hardness of LA (η/eV):0.121
softness of LA (S/eV):4.149
CM5 charge of LA (e): -0.11
CM5 charge of LB (e): -0.33
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 2.945
Electronic energy of H2 binding, ΔE = -9.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -3.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 6.3 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.060
Electronic energy of H2 binding, ΔE = 9.4 kcal/mol
Ethalpy of H2 binding, ΔH° = 12.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 27.4 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 3.056
Electronic energy of H2 binding, ΔE = -32.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -29.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -16.1 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å): 3.044
Electronic energy of H2 binding, ΔE = -19.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -13.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 3.5 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):3.331
Electronic energy of H2 binding, ΔE = -32.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -28.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -12.9 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 3.006
Electronic energy of H2 binding, ΔE = -12.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -10.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 3.8 kcal/mol
xyz coordinates: Download