Table 2.
Experimental and calculated enthalpies of formation
| enthalpies of formation (kcal/mol) | hydrazoic acid | methylazide |
|---|---|---|
| Ab initio (G2 theory) | 70.4 | 71.0 |
| B3LYP | 59.4 | 62.1 |
| B3LYP-LOC (a) | 71.2 | 73.1 |
| B3LYP-LOC (b) | 65.1 | 67.1 |
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