FLPID: 0BP15032
FLP
LA-LB distance (d/Å):2.229
hydride affinity (ΔG°H−/eV) :-4.73
proton affinity (ΔG°H+/eV) :7.81
HOMO-LUMO Gap (ΔEg/eV):7.1
hardness of LA (η/eV):0.131
softness of LA (S/eV):3.821
CM5 charge of LA (e):-0.178
CM5 charge of LB (e):0.114
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):3.252
Electronic energy of H2 binding, ΔE = -10.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -6.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 1.4 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.134
Electronic energy of H2 binding, ΔE = -5.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -4.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 8.9 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):2.724
Electronic energy of H2 binding, ΔE = -17.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -16.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -5.9 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):3.136
Electronic energy of H2 binding, ΔE = -29.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -25.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -10.8 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):3.422
Electronic energy of H2 binding, ΔE = -28.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -27.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -15.0 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):3.251
Electronic energy of H2 binding, ΔE = -19.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -18.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -6.2 kcal/mol
xyz coordinates: Download