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- benchmarks: 7 Hits
- ntroduction ====== ### Several Density Functional Theory (DFT) benchmarks have been performed by our group... ) or even secondorder Möller-Plesset perturbation theory (MP2). Presently, no universally and transferable... senting a brief outline of the density functional theory and of the historic development of the field focu... review a brief outline of the density functional theory and of the historic development of the field is p
- molecular_mechanics: 1 Hits
- determined with RESP at the HF/6–31G(d) level of theory. * The second point of this Data Base is the e
- mm:parameters:manganese:hhewawa: 1 Hits
- ns of Manganese-Containing Metalloproteins]] . //J. Chem. Theory Comput.//, **2013**, 9 (6), 2718–2732 ###
- mm:parameters:manganese:hhe_d2: 1 Hits
- ns of Manganese-Containing Metalloproteins]] . //J. Chem. Theory Comput.//, **2013**, 9 (6), 2718–2732 ###
- mm:parameters:manganese:hhdhwa: 1 Hits
- ns of Manganese-Containing Metalloproteins]] . //J. Chem. Theory Comput.//, **2013**, 9 (6), 2718–2732 ###
- mm:parameters:manganese:hhdh_ho_o: 1 Hits
- ns of Manganese-Containing Metalloproteins]] . //J. Chem. Theory Comput.//, **2013**, 9 (6), 2718–2732 ###
- mm:parameters:manganese:hhdh_ho: 1 Hits
- ns of Manganese-Containing Metalloproteins]] . //J. Chem. Theory Comput.//, **2013**, 9 (6), 2718–2732 ###
- mm:parameters:manganese:ed_py2_wawa: 1 Hits
- ns of Manganese-Containing Metalloproteins]] . //J. Chem. Theory Comput.//, **2013**, 9 (6), 2718–2732 ###
- mm:parameters:manganese:hdewawawa: 1 Hits
- ns of Manganese-Containing Metalloproteins]] . //J. Chem. Theory Comput.//, **2013**, 9 (6), 2718–2732 ###
- mm:parameters:manganese:denwawawa: 1 Hits
- ns of Manganese-Containing Metalloproteins]] . //J. Chem. Theory Comput.//, **2013**, 9 (6), 2718–2732 ###
- mm:parameters:manganese:dee_so2: 1 Hits
- ns of Manganese-Containing Metalloproteins]] . //J. Chem. Theory Comput.//, **2013**, 9 (6), 2718–2732 ###
- mm:parameters:manganese:dedwawawa: 1 Hits
- ns of Manganese-Containing Metalloproteins]] . //J. Chem. Theory Comput.//, **2013**, 9 (6), 2718–2732 ###
- mm:parameters:manganese:ded_cl: 1 Hits
- ns of Manganese-Containing Metalloproteins]] . //J. Chem. Theory Comput.//, **2013**, 9 (6), 2718–2732 ###
- mm:parameters:manganese:ddwawawawa: 1 Hits
- ns of Manganese-Containing Metalloproteins]] . //J. Chem. Theory Comput.//, **2013**, 9 (6), 2718–2732 ###
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