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Volumn 62, Issue 7, 1997, Pages 2018-2025

MCSCF/MP2 Study of the Cheletropic Addition of Singlet and Triplet CF2 and C(OH)2 to the Ethene Double Bond

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EID: 0007405107     PISSN: 00223263     EISSN: None     Source Type: Journal    
DOI: 10.1021/jo960860r     Document Type: Article
Times cited : (32)

References (49)
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    • note
    • s attack.
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    • note
    • However, it can be considered that the common procedure of carrying out single-point energy calculations actually probes in an arbitrary way the higher-level energy hypersurface. Therefore, it seems to be reasonable to contemplate the possibility that the transition structure on the MK-MP2 surface might simply be earlier in a geometrical sense: in this case, the probing performed by using the geometries determined at a lower theoretical level would occur in a zone of descent on the higher-level surface, i.e., beyond the MR-MP2 first-order saddle point.
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