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Table 2
Enthalpies of formation, 
, at T = 0 K in kJ mol−1 of Al-bearingmolecules for different density functional and basis set combinations used in this study, compared with the JANAF thermochemical database.
| AlO | AlO2 | Al2O | Al2O2 | AlOH | OAlOH | AlH | AlCl | AlF | Al2 | |
|---|---|---|---|---|---|---|---|---|---|---|
| PBE0/6-311+G | +113. | +8. | –86. | –240. | –117. | –253. | +269. | –38. | –224. | +590. |
| B3LYP/6-311+G | +98. | –21. | –98. | –249. | –134. | –277. | +253. | –31. | –238. | +599. |
| PBE0/cc-pVTZ | +101. | –20. | –99. | –281. | –143. | –292. | +266. | –44. | –237. | +586. |
| B3LYP/cc-pVTZ | +85. | –50. | –113. | –292. | –159. | –316. | +250. | –38. | –251. | +595. |
| CBS-QB3 | +76. | –70. | –116. | –395. | –190. | –372. | +242. | –68. | –277. | +597. |
| JANAF | +67.04 | –85.01 | –144.48 | –391.31 | –175.63 | –454.51 | +259.51 | –51.66 | –265.62 | +486.28 |
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