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Volumn 728, Issue 1-3, 2005, Pages 67-70

Ab initio study of the thermal isomerization of quadricyclane to norbornadiene

Author keywords

Biradical; Isomerization; Transition state

Indexed keywords


EID: 23944456072     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2005.04.036     Document Type: Article
Times cited : (13)

References (26)
  • 24
    • 23944460526 scopus 로고    scopus 로고
    • note
    • Due to the diradical nature of the transition state, we could not compare relative energies at the MCQDPT2 and CCSD (T) levels since a single-determinant wavefunction would not adequately describe the transition state.
  • 25
    • 0002406705 scopus 로고    scopus 로고
    • For examples of the necessity of including correlation corrections for electrons outside the active space see: W.T. Borden, and E.R. Davidson Acc. Chem. Res. 29 1996 67
    • (1996) Acc. Chem. Res. , vol.29 , pp. 67
    • Borden, W.T.1    Davidson, E.R.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.