FLPID: 0BN14012
FLP
LA-LB distance (d/Å):3.247
hydride affinity (ΔG°H−/eV) :-5.06
proton affinity (ΔG°H+/eV) :7.76
HOMO-LUMO Gap (ΔEg/eV):5.8
hardness of LA (η/eV):0.107
softness of LA (S/eV):4.678
CM5 charge of LA (e):-0.051
CM5 charge of LB (e):-0.329
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):3.221
Electronic energy of H2 binding, ΔE = -20.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -14.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -6.3 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.401
Electronic energy of H2 binding, ΔE = -4.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -2.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 10.4 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):3.357
Electronic energy of H2 binding, ΔE = -39.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -36.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -24.1 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):3.371
Electronic energy of H2 binding, ΔE = -33.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -29.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -14.2 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):3.547
Electronic energy of H2 binding, ΔE = -46.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -43.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -30.8 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):3.398
Electronic energy of H2 binding, ΔE = -37.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -35.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -22.1 kcal/mol
xyz coordinates: Download