FLPID: 0BN14013
FLP
LA-LB distance (d/Å):3.250
hydride affinity (ΔG°H−/eV) :-4.95
proton affinity (ΔG°H+/eV) :7.57
HOMO-LUMO Gap (ΔEg/eV):5.7
hardness of LA (η/eV):0.105
softness of LA (S/eV):4.743
CM5 charge of LA (e):-0.050
CM5 charge of LB (e):-0.327
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):3.242
Electronic energy of H2 binding, ΔE = -23.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -16.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -8.3 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.403
Electronic energy of H2 binding, ΔE = -7.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -4.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 8.0 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):3.369
Electronic energy of H2 binding, ΔE = -41.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -38.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -25.5 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):
Electronic energy of H2 binding, ΔE = -35.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -31.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -16.0 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):
Electronic energy of H2 binding, ΔE = -48.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -45.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -32.3 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):3.395
Electronic energy of H2 binding, ΔE = -39.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -37.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -24.4 kcal/mol
xyz coordinates: Download