FLPID: 0BP15031
FLP
LA-LB distance (d/Å): 3.463
hydride affinity (ΔG°H−/eV):-4.57
proton affinity (ΔG°H+/eV):7.67
HOMO-LUMO Gap (ΔEg/eV): 4.37
hardness of LA (η/eV):0.080
softness of LA (S/eV):6.220
CM5 charge of LA (e): -0.07
CM5 charge of LB (e): -0.02
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 3.630
Electronic energy of H2 binding, ΔE = -9.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -5.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 7.2 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 3.258
Electronic energy of H2 binding, ΔE = -10.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -9.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 5.9 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 3.334
Electronic energy of H2 binding, ΔE = -24.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -24.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -10.4 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):3.492
Electronic energy of H2 binding, ΔE = -37.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -34.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -16.9 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 3.498
Electronic energy of H2 binding, ΔE = -21.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -20.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -2.4 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 3.069
Electronic energy of H2 binding, ΔE = -19.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -18.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -2.6 kcal/mol
xyz coordinates: Download