Calculations of the barrier to linearization of disiloxane using various methods (HF. MP2, CCSD(T) and DFT) with doublezeta and triple-zeta basis sets plus a single d-set yield very low or no barrier. The CCSD(T) results calculated with triple-zeta basis sets plus a single d-set is in agreement with
The T1 potential energy curve of stilbene: a semiempirical study with geometry optimization
β Scribed by G. Orlandi; G. Poggi
- Publisher
- Elsevier Science
- Year
- 1986
- Weight
- 627 KB
- Volume
- 35
- Category
- Article
- ISSN
- 0047-2670
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