FLPID: 0BP19011
FLP
LA-LB distance (d/Å): 3.394
hydride affinity (ΔG°H−/eV):-4.12
proton affinity (ΔG°H+/eV):7.55
HOMO-LUMO Gap (ΔEg/eV): 5.60
hardness of LA (η/eV):0.103
softness of LA (S/eV):4.856
CM5 charge of LA (e): -0.16
CM5 charge of LB (e): 0.03
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 3.402
Electronic energy of H2 binding, ΔE = -6.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -1.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 10.8 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 2.971
Electronic energy of H2 binding, ΔE = -6.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -1.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 10.8 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 3.379
Electronic energy of H2 binding, ΔE = -15.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -13.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 2.4 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å): 3.028
Electronic energy of H2 binding, ΔE = -38.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -35.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -16.0 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 3.034
Electronic energy of H2 binding, ΔE = -16.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -16.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -1.8 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 3.356
Electronic energy of H2 binding, ΔE = -22.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -19.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -4.5 kcal/mol
xyz coordinates: Download