FLPID: 0BN11012
FLP
LA-LB distance (d/Å): 1.704
hydride affinity (ΔG°H−/eV):-4.40
proton affinity (ΔG°H+/eV):8.42
HOMO-LUMO Gap (ΔEg/eV): 8.94
hardness of LA (η/eV):0.164
softness of LA (S/eV):3.043
CM5 charge of LA (e): -0.16
CM5 charge of LB (e): -0.23
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 3.000
Electronic energy of H2 binding, ΔE = -4.7 kcal/mol
Ethalpy of H2 binding, ΔH° = 1.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 8.1 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 2.949
Electronic energy of H2 binding, ΔE = -2.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -0.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 10.9 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 3.126
Electronic energy of H2 binding, ΔE = -25.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -22.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -12.1 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):3.007
Electronic energy of H2 binding, ΔE = -29.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -26.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -12.4 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):3.123
Electronic energy of H2 binding, ΔE = 3.0 kcal/mol
Ethalpy of H2 binding, ΔH° = 3.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 13.0 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 3.143
Electronic energy of H2 binding, ΔE = -21.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -19.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -7.7 kcal/mol
xyz coordinates: Download