1. Universitat Rovira i Virgili

Search        

Current filters:
Start a new search
Add filters:

Use filters to refine the search results.

Item hits:
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg11-Mar-2024BI_radSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYP6-31G(D,P) GEN-690.181785417; Eh
thumbnail.jpeg11-Mar-2024BIHSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) GEN-690.812818641; Eh
thumbnail.jpeg27-May-2024PW9_TiOO_OH-SiSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPGENECP-
Login required9-Sep-2024Product_2a_Nuñez, GonzaloGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-31G(D,P) GENECP-968.788328845; Eh
thumbnail.jpeg27-May-2024SbW9_Ti-Oallyl-OOH_HOSiSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPGENECP-
thumbnail.jpeg27-May-2024SbW9_TiOO_OH-SiSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPGENECP-
thumbnail.jpeg27-May-2024PW9_TiOOHSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPGENECP-
Login required9-Sep-2024NFSI-KNuñez, GonzaloGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-31G(D,P) GENECP-2214.90011040; Eh
Login required9-Sep-2024NFSINuñez, GonzaloGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-31G(D,P) GENECP-1714.63168024; Eh
thumbnail.jpeg24-Jul-2024model_MOF-545Solé-Daura, AlbertGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRwB97XDGEN-6536.16207019; Eh
Results 341-350 of 382 (Search time: 0.0 seconds).

Discover