FLPID: 0BP15011
FLP
LA-LB distance (d/Å): 5.195
hydride affinity (ΔG°H−/eV):-4.97
proton affinity (ΔG°H+/eV):7.57
HOMO-LUMO Gap (ΔEg/eV): 5.23
hardness of LA (η/eV):0.096
softness of LA (S/eV):5.205
CM5 charge of LA (e): -0.07
CM5 charge of LB (e): -0.01
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):
Electronic energy of H2 binding, ΔE = -8.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -4.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 5.3 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 5.218
Electronic energy of H2 binding, ΔE = -8.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -4.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 5.3 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 5.385
Electronic energy of H2 binding, ΔE = -17.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -15.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -1.6 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):5.336
Electronic energy of H2 binding, ΔE = -20.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -17.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -0.9 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):4.240
Electronic energy of H2 binding, ΔE = -35.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -34.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -18.6 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):4.084
Electronic energy of H2 binding, ΔE = -21.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -19.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -4.0 kcal/mol
xyz coordinates: Download