FLPID: 0BP19051
FLP
LA-LB distance (d/Å): 2.238
hydride affinity (ΔG°H−/eV) :-4.63
proton affinity (ΔG°H+/eV) :7.42
HOMO-LUMO Gap (ΔEg/eV): 6.3
hardness of LA (η/eV):0.116
softness of LA (S/eV):4.307
CM5 charge of LA (e): -0.180
CM5 charge of LB (e): 0.122
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):3.182
Electronic energy of H2 binding, ΔE = -11.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -7.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 1.3 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 3.126
Electronic energy of H2 binding, ΔE = -11.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -9.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 3.6 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 3.233
Electronic energy of H2 binding, ΔE = -19.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -18.1kcal/mol
Gibbs free energy of H2 binding, ΔG° = -5.9 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):3.130
Electronic energy of H2 binding, ΔE = -38.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -34.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -19.7 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):3.510
Electronic energy of H2 binding, ΔE = -12.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -10.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 1.4 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):3.226
Electronic energy of H2 binding, ΔE = -19.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -18.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -4.4 kcal/mol
xyz coordinates: Download