TD-DFT Vibronic Couplings in Anthraquinones: From Basis Set and Functional Benchmarks to Applications for Industrial Dyes
Jacquemin, Denis; Brémond, Eric; Planchat, Aurélien; Ciofini, Ilaria; Adamo, Carlo; Journal of Chemical Theory and Computation 7 (2011) 1882–; doi:10.1021/ct200259k

data_1501653
_publ_section_title
;
 TD-DFT Vibronic Couplings in Anthraquinones: From Basis Set and
 Functional Benchmarks to Applications for Industrial Dyes
;
_journal_issue                   6
_journal_name_full               'Journal of Chemical Theory and Computation'
_journal_page_first              1882
_journal_paper_doi               10.1021/ct200259k
_journal_volume                  7
_journal_year                    2011
_chemical_formula_moiety         'C14 H10 N2 O2'
_chemical_formula_sum            'C14 H10 N2 O2'
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_chemical_name_systematic        1,4-diaminoanthraquinone
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_symmetry_space_group_name_Hall  '-C 2yc'
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_cell_length_c                   13.7875(11)
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_diffrn_radiation_type           'Mo K\a'
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_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.02
_refine_ls_goodness_of_fit_ref   1.93
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_shift/su_mean         0.0004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.001936I^2^)
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