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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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.jpeg11-Mar-2024Li1Solé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-1161.68081983; Eh
thumbnail.jpeg11-Mar-2024Li2Solé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-1161.79526451; Eh
thumbnail.jpeg11-Mar-2024Li2-3Solé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-1357.88234111; Eh
thumbnail.jpeg11-Mar-2024Li2-4Solé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-1358.00437267; Eh
thumbnail.jpeg11-Mar-2024Li3Solé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-1350.37852772; Eh
thumbnail.jpeg2-Mar-2025/Linear_Hydroformylation 7lNuñez Rapan, Gonzalo DarioGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) GENECP-424.238947383; Eh
thumbnail.jpeg2-Mar-2025/Linear_Hydroformylation L1Nuñez Rapan, Gonzalo DarioGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPSDD 6-31G(D,P) GENECP-2691.91779240; Eh
thumbnail.jpeg2-Mar-2025/Linear_Hydroformylation L2Nuñez Rapan, Gonzalo DarioGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPSDD 6-31G(D,P) GENECP-2279.59865830; Eh
thumbnail.jpeg2-Mar-2025/Linear_Hydroformylation ts_A_L1Nuñez Rapan, Gonzalo DarioGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYPSDD 6-31G(D,P) GENECP-3218.69508986; Eh
thumbnail.jpeg2-Mar-2025/Linear_Hydroformylation ts_L1_L2Nuñez Rapan, Gonzalo DarioGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYPSDD 6-31G(D,P) GENECP-2806.39381892; Eh
thumbnail.jpeg2-Mar-2025/Linear_Hydroformylation ts_L2_7lNuñez Rapan, Gonzalo DarioGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYPSDD 6-31G(D,P) GENECP-2279.57762826; Eh
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