Table 2.
Adsorption energies, energy decomposition terms from energies of clusters, substrates and H2O of various complexes studied with DFT/3BLYP method and 631 G (d) basis.
| Clusters | Adsorption energy (EV) | Total energy term ΔE (TOT) KCAL/MOL |
Polarization term ΔE(ORB) KCAL/MOL |
Steric term ΔE(ELS)+ΔE(EX) KCAL/MOL |
|---|---|---|---|---|
| QNOL1 | -3.66 | -9.73 | -159.89 | 150.16 |
| QNOL2 | -3.71 | -8.53 | -160.39 | 151.86 |
| QNOL3 | -3.95 | -2.95 | -162.02 | 159.07 |
| QNOL4 | -3.91 | -3.77 | -161.14 | 157.38 |
| CNOL2 | -3.81 | -8.66 | -148.47 | 139.81 |
| CNOL3 | -3.81 | -8.72 | -148.47 | 139.74 |
| CNOL4 | -3.99 | -4.45 | -145.96 | 141.50 |
| QNAZ2 | -3.85 | -7.66 | -145.08 | 137.42 |
| QNAZ3 | -3.83 | -8.09 | -145.52 | 137.42 |
| QNAZ4 | -3.98 | -4.52 | -144.76 | 140.25 |
| QNOX2 | -3.98 | -7.66 | -143.20 | 135.54 |
| QNOX3 | -3.98 | -7.66 | -143.26 | 135.60 |
| QNOX4 | -3.93 | -9.04 | -143.20 | 134.16 |
The figures in bold are significant in the discussion, so they were segregated for easy visualizing.