| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5384986 | Chemical Physics Letters | 2010 | 6 Pages |
Abstract
⺠The barrier height for automerization of cyclobutadiene is investigated by means of BS and MR approaches. ⺠UHF Natural Orbital (UNO) based Mukherjee's state-spefic MRCC (MkCC), named UNO-MkCC calculations perform well. ⺠Most UDFT methods even long-range corrected ones provide disappointing results for the present reaction.
Related Topics
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Physical and Theoretical Chemistry
Authors
Toru Saito, Satomichi Nishihara, Yasutaka Kitagawa, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura, Kizashi Yamaguchi,