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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required1-Feb-2017/Ih(7)-C80 Sc3N@Ih(7)-C80H6Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-27.47416130; Eh
Login required1-Feb-2017/Ih-C60 Ca@Ih-C60ClMoreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-19.34579728; Eh
Login required1-Feb-2017/Ih-C60 Ih-C60FMoreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-19.30153198; Eh
Login required1-Feb-2017/Ih-C60 Ih-C60H2Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-19.46342343; Eh
Login required1-Feb-2017/Ih-C60 Sr@Ih-C60ClMoreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-19.34671925; Eh
thumbnail.jpeg18-Jul-2021Intermediate_666_2a_Moreno Vicente, AntonioADF; 2018Geometry optimizationPBETZP-32.54454497; Eh
thumbnail.jpeg18-Mar-2016IPR_36Poblet, Josep M.ADF; 2012; 01Geometry optimizationDFTTZP-30.80487066; Eh
thumbnail.jpeg18-Mar-2016IPR_44Poblet, Josep M.ADF; 2012; 01Geometry optimizationDFTTZP-30.79038824; Eh
thumbnail.jpeg18-Mar-2016IPR_86Poblet, Josep M.ADF; 2012; 01Geometry optimizationDFTTZP-30.76455501; Eh
thumbnail.jpeg29-Sep-2020KSiBOD_CH2Cl2Masip, AlbertADF; 2017Single pointBP86TZP-
thumbnail.jpeg29-Sep-2020KSiBOD_MeCNMasip, AlbertADF; 2017Single pointBP86TZP-
Login required21-Dec-2020La_0Wang, FeiADF; 2016Geometry optimizationOPBETZP-45.69221259; Eh
Login required21-Dec-2020La_1_5Wang, FeiADF; 2016Geometry optimizationOPBETZP-46.24383160; Eh
Login required21-Dec-2020La_crystalWang, Feivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--6786.36593353; eV
thumbnail.jpeg10-Mar-2021/LITHIUM 1adan-LiMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XD6-31G(D,P)-567.0048547; Eh
thumbnail.jpeg10-Mar-2021/LITHIUM 1apin-LiMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XD6-31G(D,P)-457.9980592; Eh
thumbnail.jpeg10-Mar-2021/LITHIUM 1bdan-LiMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XD6-31G(D,P)-497.2989331; Eh
thumbnail.jpeg10-Mar-2021/LITHIUM 1bpin-LiMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XD6-31G(D,P)-497.2989331; Eh
thumbnail.jpeg10-Mar-2021/LITHIUM 1cdan-LiMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XD6-31G(D,P)-798.0018699; Eh
thumbnail.jpeg10-Mar-2021/LITHIUM 1cpin-LiMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XD6-31G(D,P)-688.9972043; Eh