FLPID: 0BN10021
FLP
LA-LB distance (d/Å): 2.550
hydride affinity (ΔG°H−/eV):-3.65
proton affinity (ΔG°H+/eV):7.56
HOMO-LUMO Gap (ΔEg/eV): 7.51
hardness of LA (η/eV):0.138
softness of LA (S/eV):3.621
CM5 charge of LA (e): -0.09
CM5 charge of LB (e): -0.33
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 2.599
Electronic energy of H2 binding, ΔE = -14.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -8.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 1.3 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 2.546
Electronic energy of H2 binding, ΔE = -19.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -17.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -3.3 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 2.592
Electronic energy of H2 binding, ΔE = -36.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -34.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -22.0 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å): 2.545
Electronic energy of H2 binding, ΔE = -43.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -39.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -23.6 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 2.598
Electronic energy of H2 binding, ΔE = -30.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -29.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -20.6 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 2.600
Electronic energy of H2 binding, ΔE = -33.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -31.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -17.6 kcal/mol
xyz coordinates: Download