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Computational studies on C36 and its dimer

✍ Scribed by Mavinahalli N Jagadeesh; Jayaraman Chandrasekhar


Book ID
108312881
Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
325 KB
Volume
305
Category
Article
ISSN
0009-2614

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Computational studies on the dimers and
✍ Yong Wu; Ying Xue; Chan Kyung Kim πŸ“‚ Article πŸ“… 2008 πŸ› John Wiley and Sons 🌐 English βš– 434 KB πŸ‘ 1 views

## Abstract In this study, 14 norbornadiene (NBD) dimers and the thermal dimerization mechanism were studied using the hybrid density functional theory (B3LYP) and the second‐order multiconfigurational perturbation theory (CASPT2). In the process of dimerization, the biradical stationary points wer