FLPID: 0BN15036
FLP
LA-LB distance (d/Å):7.580
hydride affinity (ΔG°H−/eV) :-4.83
proton affinity (ΔG°H+/eV) :7.96
HOMO-LUMO Gap (ΔEg/eV):6.3
hardness of LA (η/eV):0.116
softness of LA (S/eV):4.321
CM5 charge of LA (e):-0.055
CM5 charge of LB (e):-0.340
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):5.672
Electronic energy of H2 binding, ΔE = 2.1 kcal/mol
Ethalpy of H2 binding, ΔH° = 8.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 20.2 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):7.584
Electronic energy of H2 binding, ΔE = -3.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -2.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 5.4 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):7.583
Electronic energy of H2 binding, ΔE = -8.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -7.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 2.1 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):7.499
Electronic energy of H2 binding, ΔE = -5.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -3.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 5.5 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):7.582
Electronic energy of H2 binding, ΔE = -17.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -15.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -4.5 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):7.566
Electronic energy of H2 binding, ΔE = -17.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -15.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -1.3 kcal/mol
xyz coordinates: Download