FLPID: 0BN14011
FLP
LA-LB distance (d/Å):3.508
hydride affinity (ΔG°H−/eV) :-4.95
proton affinity (ΔG°H+/eV) :7.75
HOMO-LUMO Gap (ΔEg/eV):5.3
hardness of LA (η/eV):0.097
softness of LA (S/eV):5.140
CM5 charge of LA (e):-0.063
CM5 charge of LB (e):-0.330
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å):3.257
Electronic energy of H2 binding, ΔE = -18.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -12.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -4.1 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å):3.386
Electronic energy of H2 binding, ΔE = -5.4 kcal/mol
Ethalpy of H2 binding, ΔH° = -3.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 10.1 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å):3.392
Electronic energy of H2 binding, ΔE = -37.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -34.8 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -22.0 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å):3.347
Electronic energy of H2 binding, ΔE = -34.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -30.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -15.7 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å):3.658
Electronic energy of H2 binding, ΔE = -43.2 kcal/mol
Ethalpy of H2 binding, ΔH° = -40.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -27.2 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å):3.493
Electronic energy of H2 binding, ΔE = -37.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -35.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -19.7 kcal/mol
xyz coordinates: Download