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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required2-Feb-2017/C2v(1809)-C60 C2v(1809)-C60H2_(2)Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-19.42653029; Eh
Login required1-Feb-2017/Cs(51365)-C84 Y3N@Cs(51365)-C84F2Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-28.32997267; Eh
thumbnail.jpeg5-Apr-2016/Chapter_4/B3LYP_STAR_OPT Fe(sal2trien)_HS_OPT_B3LYP_STARSaureu, SergiOrca; 3.0.1; RELEASEGeometry optimizationDFTdef2-TZVP-
Login required15-Nov-2016Facing-gasLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexGeometry optimization---767.94023186; eV
Login required2-Feb-2017/D5h(271)-C50 D5h(271)-C50H12Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-17.75627594; Eh
Login required1-Feb-2017/D5h(271)-C50 Sr@D5h(271)-C50F10Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-17.49763714; Eh
thumbnail.jpeg21-Jul-2016Sc2C2@D2(35)-C88Abella, LauraADF; 2012; 01Geometry optimizationDFTTZP-29.14721399; 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_3/PBE0 Fe(phen)3_2+_IS_PBE0Saureu, SergiTURBOMOLE; 6.3Geometry optimizationU-DFTdef2-TZVP-2976.624648554; Eh
Login required2-Feb-2017/D5h(271)-C50 Ca@D5h(271)-C50H12Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-17.75627594; Eh
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