The atomization energies of the 55 G2 molecules are computed using the B3LYP approach with a variety of basis sets. The 6-3 11 +G( 3df) basis set is found to yield superior results to those obtained using the augumented-correlation-consistent valence-polarized triple-zeta set. The atomization energy
Extended basis set calculations of atomization energies: Comparison of isogyric and direct results
β Scribed by George F. Adams; Mary M. Gallo; Michael Page
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 490 KB
- Volume
- 162
- Category
- Article
- ISSN
- 0009-2614
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