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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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
thumbnail.jpeg10-Mar-2021/LITHIUM 1epin-LiMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XD6-31G(D,P)-496.0485796; Eh
thumbnail.jpeg10-Mar-2021/LITHIUM 2a2pin-LiMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XD6-31G(D,P)-868.6241817; Eh
thumbnail.jpeg10-Mar-2021/LITHIUM 2apindan-LiMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XD6-31G(D,P)-977.6331662; Eh
thumbnail.jpeg10-Mar-2021/LITHIUM 2b2pin-LiMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XD6-31G(D,P)-907.9233176; Eh
thumbnail.jpeg10-Mar-2021/LITHIUM 2bpindan-LiMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XD6-31G(D,P)-1016.9338511; Eh
thumbnail.jpeg10-Mar-2021/LITHIUM 2c2pin-LiMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XD6-31G(D,P)-1099.6039717; Eh
thumbnail.jpeg10-Mar-2021/LITHIUM 2cpindan-LiMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XD6-31G(D,P)-1208.6144886; Eh
thumbnail.jpeg10-Mar-2021/LITHIUM 33pin-LiMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XD6-31G(D,P)-1279.2035254; Eh
thumbnail.jpeg10-Mar-2021/LITHIUM/TS 1apin-Li-aductMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-31G(D,P)-572.493555743; Eh