FLPID: 0BP19041
FLP
LA-LB distance (d/Å):4.434
hydride affinity (ΔG°H−/eV) :-4.85
proton affinity (ΔG°H+/eV) :7.94
HOMO-LUMO Gap (ΔEg/eV):5.2
hardness of LA (η/eV):0.096
softness of LA (S/eV):5.198
CM5 charge of LA (e):-0.070
CM5 charge of LB (e):-0.004
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):
Electronic energy of H2 binding, ΔE = 0.3 kcal/mol
Ethalpy of H2 binding, ΔH° = 4.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 12.1 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):4.062
Electronic energy of H2 binding, ΔE = 2.0 kcal/mol
Ethalpy of H2 binding, ΔH° = 2.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 15.0 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):4.394
Electronic energy of H2 binding, ΔE = -21.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -19.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -8.1 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):4.328
Electronic energy of H2 binding, ΔE = -14.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -12.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 0.9 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):4.555
Electronic energy of H2 binding, ΔE = -15.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -14.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 0.3 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):4.411
Electronic energy of H2 binding, ΔE = -21.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -20.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -6.8 kcal/mol
xyz coordinates: Download