FLPID: 0ṠP15011
FLP
LA-LB distance (d/Å): 3.240
hydride affinity (ΔG°H−/eV):-3.84
proton affinity (ΔG°H+/eV):8.14
HOMO-LUMO Gap (ΔEg/eV): 7.57
hardness of LA (η/eV):0.139
softness of LA (S/eV):3.595
CM5 charge of LA (e): 0.17
CM5 charge of LB (e): -0.03
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 3.194
Electronic energy of H2 binding, ΔE = 9.3 kcal/mol
Ethalpy of H2 binding, ΔH° = 12.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 20.8 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 3.083
Electronic energy of H2 binding, ΔE = -5.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -4.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 9.7 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 3.288
Electronic energy of H2 binding, ΔE = -22.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -20.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -7.2 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):3.218
Electronic energy of H2 binding, ΔE = -2.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -0.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 8.2 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 3.253
Electronic energy of H2 binding, ΔE = -19.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -18.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -3.6 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 3.319
Electronic energy of H2 binding, ΔE = -5.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -3.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 8.9 kcal/mol
xyz coordinates: Download