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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required20-Nov-2021bimnme2-zrcl5_aqMorán, LucíaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+G* SDD GENECP-2807.1168872; Eh
Login required20-Nov-2021bimnme2b3lypMorán, LucíaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G* GENECP-458.473671282; Eh
Login required20-Nov-2021bimnme2b3lyp_aqMorán, LucíaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+G* GENECP-458.4830303; Eh
thumbnail.jpeg12-Apr-2017BiVO4_HSE03-13_dense-Kpoint-meshHegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexSingle point---212.39589586; eV
thumbnail.jpeg12-Apr-2017BiVO4_HSE03-13_gamma-pointHegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexSingle point---212.39589586; eV
thumbnail.jpeg12-Apr-2017BiVO4_PBEsol_optimisationHegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---176.54874374; eV
thumbnail.jpeg12-Apr-2017BiVO4_PBEsol_staticHegner, Franziska Simonevasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexSingle point---176.51532195; eV
Login required23-Apr-2020BN_aloneFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2135.59286989; eV
Login required24-Apr-2020BN_bdefFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2127.06567040; eV
Login required24-Apr-2020BN_justpdFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1562.91193265; eV
Login required24-Apr-2020BN_pdsaFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2126.00171161; eV
Login required24-Apr-2020BN_schotFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2109.33612482; eV
Login required24-Apr-2020BN_twistFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2128.79004042; eV
Login required24-Apr-2020BN_vacFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2118.42533168; eV
thumbnail.jpeg17-Jul-2019BnepBenzeneMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-524.948316906; Eh
Login required20-Sep-2019boronclusterMateo, AnaADF; 2017Geometry optimizationBP86TZP-
thumbnail.jpeg7-Feb-2018/BP_Opt/LaPr/Exp ExpGonzález Fabra, JoanADF; 2017Geometry optimizationDFTTZP-
thumbnail.jpeg7-Feb-2018/BP_Opt/LaPr/Inv InvGonzález Fabra, JoanADF; 2017Geometry optimizationDFTTZP-
thumbnail.jpeg7-Feb-2018/BP_Opt/LaPr_NoLigands/Exp ExpGonzález Fabra, JoanADF; 2017Geometry optimizationDFTTZP-
thumbnail.jpeg7-Feb-2018/BP_Opt/PrGd/Exp ExpGonzález Fabra, JoanADF; 2017Geometry optimizationDFTTZP-