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Calculation of kinetic energy functions for the ring-twisting and ring-bending vibrations of tetralin and related molecules

✍ Scribed by Juan Yang; Jaan Laane


Publisher
Elsevier Science
Year
2006
Tongue
English
Weight
583 KB
Volume
798
Category
Article
ISSN
0022-2860

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Comparison of differentab initio theoret
✍ Wiberg, Kenneth B.; Ochterski, Joseph W. πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 206 KB πŸ‘ 2 views

Isodesmic reactions are commonly used in ab initio studies to partially cancel errors associated with incomplete basis sets and incomplete correction for electron correlation. The errors associated with these reactions have been examined using the 6-31G\* basis set at the theoretical levels HF, MP2,