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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg1-Mar-2024/Metal_structures/NiCu_structures Ni3Cu-100Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--156.17915250; eV
thumbnail.jpeg1-Mar-2024/Metal_structures/NiCu_structures Ni3Cu-111Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--319.82475810; eV
thumbnail.jpeg1-Mar-2024/Metal_structures/NiCu_structures Ni3Cu-cubicStrugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--20.00053714; eV
thumbnail.jpeg1-Mar-2024/Metal_structures/NiCu_structures NiCu-111Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--293.72294390; eV
thumbnail.jpeg1-Mar-2024/Metal_structures/NiCu_structures NiCu-hexaStrugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--9.14615008; eV
thumbnail.jpeg1-Mar-2024/Metal_structures/NiCu_structures NiCu-tetraStrugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--18.20411735; eV
thumbnail.jpeg1-Mar-2024/Metal_structures/NiCu_structures NiCu3-cubicStrugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--16.60432792; eV
thumbnail.jpeg17-Dec-2023methylidene_ethylideneStrugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--309.08191160; eV
thumbnail.jpeg17-Dec-2023methylidyne_ethylidyStrugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--309.69039779; eV
Login required24-Sep-2016MgPd12AgNa3_nowat-optLang, Zhong LingGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYP--23232.4542874; Eh
thumbnail.jpeg20-Apr-2016/[Mn(Cor)(NMes)] SingletAlcover, GerardTURBOMOLE; 6.4Geometry optimizationDFTdef2-TZVP-2505.877805756; Eh
thumbnail.jpeg20-Apr-2016/[Mn(Cor)(NMes)] TripletAlcover, GerardTURBOMOLE; 6.4Geometry optimizationU-DFTdef2-TZVP-2505.853231765; Eh
thumbnail.jpeg20-Apr-2016/[Mn(Cor)(NtClPh)] SingletAlcover, GerardTURBOMOLE; 6.4Geometry optimizationDFTdef2-TZVP-3766.873792517; Eh
thumbnail.jpeg20-Apr-2016/[Mn(Cor)(NtClPh)] TripletAlcover, GerardTURBOMOLE; 6.4Geometry optimizationU-DFTdef2-TZVP-3766.854550687; Eh
thumbnail.jpeg20-Apr-2016/[Mn(Cor)(NTs)] SingletAlcover, GerardTURBOMOLE; 6.4Restricted geometry optimizationDFTdef2-TZVP-2975.970596016; Eh
thumbnail.jpeg20-Apr-2016/[Mn(Cor)(NTs)] TripletAlcover, GerardTURBOMOLE; 6.4Restricted geometry optimizationU-DFTdef2-TZVP-2975.959964426; Eh
thumbnail.jpeg20-Apr-2016/[Mn(Cz)(NMes)] SingletAlcover, GerardTURBOMOLE; 6.4Geometry optimizationDFTdef2-TZVP-2554.039630778; Eh
thumbnail.jpeg20-Apr-2016/[Mn(Cz)(NMes)] TripletAlcover, GerardTURBOMOLE; 6.4Geometry optimizationU-DFTdef2-TZVP-2554.016150579; Eh
thumbnail.jpeg16-Jun-2017Mono-(Ester-pyrrolidine)_penta-adduct_of_C60Azmani, KhalidADF; 2016Geometry optimizationDFTTZP-42.12884089; Eh
thumbnail.jpeg16-Jun-2017Mono-(pyridyl-pyrrolidine)_penta-adduct_of_C60Azmani, KhalidADF; 2016Geometry optimizationDFTTZP-43.94516650; Eh