Efficient strategies for accurate calculations of electronic excitation and ionization energies: Theory and application to the dehydro-m-xylylene anion

Journal of Physical Chemistry A

Volumn 110, Issue 1, 2006, Pages 291-298

  Slipchenko, Lyudmila V ^a   Krylov, Anna I ^a  

^a UNIVERSITY OF SOUTHERN CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DEGENERATE ORBITALS; ELECTRONIC STATES; ENERGY DIFFERENCES;

ELECTRONIC PROPERTIES; IONIZATION; NEGATIVE IONS;

ELECTRIC EXCITATION;

ANION; FREE RADICAL; XYLENE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON; QUANTUM THEORY;

ANIONS; ELECTRONS; FREE RADICALS; MOLECULAR STRUCTURE; QUANTUM THEORY; XYLENES;

EID: 31344472770     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0542827     Document Type: Article

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55. The excitation energies presented in Table 1 differ from those reported in ref 26. The previously reported excitation energies were calculated at the EOM-CCSD//B3LYP level of theory, whereas the excitation energies in Table 1 are obtained at the EOM-CCSD/CCSD(T) and EOM-CC(2,3)//CCSD(T) levels of theory.
56. 1 state behaves similarly.