FLPID: 0BN14015
FLP
LA-LB distance (d/Å):3.778
hydride affinity (ΔG°H−/eV) :-5.12
proton affinity (ΔG°H+/eV) :7.73
HOMO-LUMO Gap (ΔEg/eV):5.5
hardness of LA (η/eV):0.101
softness of LA (S/eV):4.970
CM5 charge of LA (e):-0.059
CM5 charge of LB (e):-0.333
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):3.317
Electronic energy of H2 binding, ΔE = -20.5 kcal/mol
Ethalpy of H2 binding, ΔH° = -14.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -4.7 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.361
Electronic energy of H2 binding, ΔE = -0.4 kcal/mol
Ethalpy of H2 binding, ΔH° = 1.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 16.0 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):3.476
Electronic energy of H2 binding, ΔE = -37.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -34.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -23.3 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):
Electronic energy of H2 binding, ΔE = -24.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -20.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -4.4 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):
Electronic energy of H2 binding, ΔE = -46.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -43.9 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -28.9 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):3.510
Electronic energy of H2 binding, ΔE = -36.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -34.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -19.0 kcal/mol
xyz coordinates: Download