Prediction of the dissociation energy of hexaphenylethane using the ONIOM(MO:MO:MO) method

Journal of Physical Chemistry A

Volumn 106, Issue 25, 2002, Pages 6167-6170

  Vreven, Thom ^a,b   Morokuma, Keiji ^a  

^a EMORY UNIVERSITY   (United States)

^b GAUSSIAN INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DISSOCIATION ENERGY; HEXAPENYLETHANE;

DISSOCIATION; NUMERICAL METHODS; QUANTUM THEORY; SUBSTITUTION REACTIONS; SYNTHESIS (CHEMICAL); TEMPERATURE;

HYDROCARBONS;

EID: 0037183049     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp014588n     Document Type: Article

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19. This value differs slightly from that in reference 12 because we recalculated it with the current distance factor.
20. This ratio only reflects the energy calculations; the geometry optimization have not been taken into account.