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Volumn 118, Issue 26, 1996, Pages 6309-6310

Ti8C12: Barrierless transformation of the T(h) isomer to the T(d) isomer

Author keywords

[No Author keywords available]

Indexed keywords

METAL COMPLEX;

EID: 0030059086     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja9608196     Document Type: Article
Times cited : (60)

References (40)
  • 39
    • 8944225893 scopus 로고    scopus 로고
    • note
    • The blyp gradient-corrected functionals were used, with double-numerical basis sets augmented by polarization functions, as implemented in the program DMol v2.36. Calculations were spin restricted. The optimiser was BFGS.
  • 40
    • 8944248747 scopus 로고    scopus 로고
    • note
    • 2h, which allowed the Jahn-Teller distortion but prevented the isomerization.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.