Table 8.
Change in enthalpies (ΔHf) and Gibbs free energies (ΔGf) of formation from Gaussian 09 calculations at 298.15K and 1atm for all clusters studied with DFT/B3LYP method and 631-G (d) basis set.
| Clusters | ΔHF (KCAL/MOL) | ΔGF (KCAL/MOL) |
|---|---|---|
| QNOL1 | 55.81 | 64.60 |
| QNOL2 | 56.99 | 65.38 |
| QNOL3 | 61.90 | 66.75 |
| QNOL4 | 60.61 | 66.99 |
| CNOL2 | 59.09 | 67.55 |
| CNOL3 | 59.09 | 67.55 |
| CNOL4 | 62.85 | 68.33 |
| QNAZ2 | 60.31 | 68.61 |
| QNAZ3 | 59.84 | 68.21 |
| QNAZ4 | 63.01 | 69.35 |
| QNOX2 | 60.31 | 68.65 |
| QNOX3 | 60.31 | 68.64 |
| QNOX4 | 59.17 | 67.89 |
The figures in bold are significant in the discussion, so they were segregated for easy visualizing.