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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Sep-2020DSiBOD_CH2Cl2Masip, AlbertADF; 2017Single pointB3LYPTZ2P-
thumbnail.jpeg29-Sep-2020DSiBOD_MeCNMasip, AlbertADF; 2017Single pointB3LYPTZ2P-
thumbnail.jpeg29-Sep-2020DSiBOD_DMFMasip, AlbertADF; 2017Single pointB3LYPTZ2P-
Login required10-Dec-2018d01-a3pmo12-opt-pcm-1e_comLang, Zhong LingGaussian; 09; EM64L-G09RevA.02Geometry optimization StructureUB3LYP--4163.34850905; Eh
Login required10-Dec-2018d01-a3pmo12-opt-pcm_comLang, Zhong LingGaussian; 09; EM64L-G09RevA.02Geometry optimization StructureRB3LYP--4163.19533810; Eh
thumbnail.jpeg14-May-2019/1-2 CF-U2-tripletMoreno Vicente, AntonioADF; 2017Geometry optimizationDFTTZP-43.88471036; Eh
thumbnail.jpeg11-Dec-2017C72Cl4Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-23.45098724; Eh
thumbnail.jpeg7-May-2019Three_MIIAAzmani, KhalidMopac; 2016; 16.093L 64BITSGeometry optimizationPM6--4819.618085616211; nonsi:hartree
thumbnail.jpeg7-May-2019Two_MIIAAzmani, KhalidMopac; 2016; 16.093L 64BITSGeometry optimizationPM6--4184.284151457825; nonsi:hartree
thumbnail.jpeg29-Sep-2020KSiBOD_CH2Cl2Masip, AlbertADF; 2017Single pointBP86TZP-
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