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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg21-Jul-2016Sc2C2@Cs(hept)-C88_orientation_2Abella, LauraADF; 2012; 01Geometry optimizationDFTTZP-29.13411640; Eh
thumbnail.jpeg21-Jul-2016Sc2C2@C2v(15)-C86Abella, LauraADF; 2012; 01Geometry optimizationDFTTZP-28.48499152; Eh
thumbnail.jpeg21-Jul-2016Sc2C2@C2v(9)-C86Abella, LauraADF; 2012; 01Geometry optimizationDFTTZP-28.49239308; Eh
thumbnail.jpeg21-Jul-2016Sc2C2@Cs(32)-C88Abella, LauraADF; 2012; 01Geometry optimizationDFTTZP-29.14522639; Eh
thumbnail.jpeg20-Jul-2018/Cr2Ni/230 Geometry_optimizationSpivak, MarianoADF; 2013; 01Geometry optimizationDFTTZP; DZP-20.96003827; Eh
thumbnail.jpeg23-Apr-2018/ADF17_calculations/Opt Si_optRoser, MoralesADF; 2017Geometry optimizationDFTTZP-26.40950289; Eh
thumbnail.jpeg20-Jul-2018/Cr2Fe/230 Geometry_optimizationSpivak, MarianoADF; 2013; 01Geometry optimizationDFTTZP; DZP-21.08508090; Eh
thumbnail.jpeg5-Apr-2016/Chapter_5/B3LYP_STAR_OPT (SCH3)Fe(IV)O(Porph)_LS_B3LYP_starSaureu, SergiTURBOMOLE; 6.6Geometry optimizationU-DFTdef2-TZVP-2764.113888149; Eh
thumbnail.jpeg5-Apr-2016/Chapter_5/B3LYP_STAR_OPT (SH)Fe(IV)O(Porph)_IS_B3LYP_starSaureu, SergiTURBOMOLE; 6.6Geometry optimizationU-DFTdef2-TZVP-2724.843500153; Eh
thumbnail.jpeg5-Apr-2016/Chapter_5/B3LYP_OPT (SCH3)Fe(IV)O(Porph)_IS_B3LYPSaureu, SergiTURBOMOLE; 6.6Geometry optimizationU-DFTdef2-TZVP-2764.113270706; Eh
Results 51-60 of 205 (Search time: 0.001 seconds).