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Spin contamination error in optimized geometry of singlet carbene ((1)A1) by broken-symmetry method

Yasutaka Kitagawa1, Toru Saito, Yasuyuki Nakanishi

  • 1Department of Chemistry, Graduate School of Science, Osaka University, 1-1 Machikaneyama, Toyonaka, Osaka 560-0043, Japan. kitagawa@chem.sci.osaka-u.ac.jp

The Journal of Physical Chemistry. A
|October 13, 2009
PubMed

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