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Electronic structure of 1,3,5-triaminobenzene trication and related triradicals: Doublet versus quartet ground state
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10.1063/1.1855882
/content/aip/journal/jcp/122/15/10.1063/1.1855882
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/15/10.1063/1.1855882

Figures

Image of FIG. 1.
FIG. 1.

Selected CASSCF(11,10)/ANO-L geometrical parameters of the , , and triradicals in the quartet state.

Image of FIG. 2.
FIG. 2.

Shape of the three highest-lying orbitals of . This is a set of natural orbitals obtained from an optimized CASSCF(9,9) computations for the quartet state.

Tables

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Table I.

Geometrical parameters of TMB and three cations obtained from CASSCF calculations.a

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Table II.

Energies calculated using CASSCF, CASPT2, and MS-CASPT2 method with the and ANO-L basis sets for TMB.

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Table III.

Energies calculated results using CASSCF, CASPT2, and MS-CASPT2 method with the ANO-L basis set for nitrogen triradicals.

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Table IV.

Calculated results using CASSCF , CASPT2 and MS-CASPT2 levels for , , and .

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Table V.

Vertical energy gaps calculated using .

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/content/aip/journal/jcp/122/15/10.1063/1.1855882
2005-04-19
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Electronic structure of 1,3,5-triaminobenzene trication and related triradicals: Doublet versus quartet ground state
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/15/10.1063/1.1855882
10.1063/1.1855882
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