Table 6.
Atomization energies (kcal mol−1) for some molecules estimated with DFT’s HF, MP2, LDA, BLYP, adopting 6-31G* basis [91] and BP, BRP, by use of 6-31G basis [92]. Reproduced with permission from [82]. Copyright, 1998, Elsevier Science Ltd.
| HF | MP2 | LDA | BLYP | BP | BRP | Exp | |
|---|---|---|---|---|---|---|---|
| H2 | 75.9 | 86.6 | 100.2 | 103.2 | 107.8 | 106.9 | 103.3 |
| LiH | 30.4 | 39.8 | 57.5 | 54.9 | 55.8 | 58.9 | 56.0 |
| NH3 | 170.2 | 232.4 | 306.0 | 270.1 | 289.5 | 286.7 | 276.7 |
| C2H2 | 271.9 | 365.6 | 438.6 | 383.4 | 398.6 | 404.0 | 388.9 |
| H2CO | 237.8 | 335.5 | 417.6 | 361.8 | 371.5 | 372.5 | 357.2 |
| F2 | −34.3 | 36.8 | 83.6 | 54.4 | 49.6 | 47.1 | 36.9 |