Can Contemporary Density Functional Theory Predict Energy Spans in Molecular Catalysis Accurately Enough To Be Applicable for in Silico Catalyst Design? A Computational/Experimental Case Study for the Ruthenium-Catalyzed Hydrogenation of Olefins.
Rohmann, Kai; Hölscher, Markus; Leitner, Walter; Journal of the American Chemical Society 138 (2016) 433–443; doi:10.1021/jacs.5b11997

data_4129934
_publ_section_title
;
 Can Contemporary Density Functional Theory Predict Energy Spans in
 Molecular Catalysis Accurately Enough To Be Applicable for in Silico
 Catalyst Design? A Computational/Experimental Case Study for the
 Ruthenium-Catalyzed Hydrogenation of Olefins.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              433
_journal_page_last               443
_journal_paper_doi               10.1021/jacs.5b11997
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C46 H37 Cl O3 P2 Ru, C H2 Cl2'
_chemical_formula_sum            'C47 H39 Cl3 O3 P2 Ru'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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;
 w=1/[\s^2^(Fo^2^)+(0.0492P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
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