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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg27-Mar-2023NEscofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G* SDD GENECP-3695.77800951; Eh
Login required24-Oct-2022/N relMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--3.12220793; eV
thumbnail.jpeg4-Sep-2023N1García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G* SDD GENECP-1061.34464026; Eh
thumbnail.jpeg18-Jul-2018N2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*-109.452344644; Eh
thumbnail.jpeg28-Jan-2019N2Fianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--109.530491920; Eh
thumbnail.jpeg30-Aug-2018N2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d)-109.523780034; Eh
thumbnail.jpeg10-Jul-2023N2_ccpVTZMorán, LucíaGaussian; 16; AM64L-G16RevA.03Single point StructureRwB97XDCC-PVTZ GENECP-109.5278211; Eh
thumbnail.jpeg18-Jul-2018N2CHCO2EtBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*-415.673385500; Eh
thumbnail.jpeg17-Jul-2019N2OJover Modrego, Jesúsvasp; 5.2.12; 11Nov11 complexGeometry optimizationDFT--21.418654; eV
thumbnail.jpeg2-Aug-2018N6-edgeFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2911.13458741; eV
thumbnail.jpeg2-Aug-2018N6-edge-Au@2NFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2912.67015651; eV
thumbnail.jpeg2-Aug-2018N6-edge-Au@CNFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2911.63999654; eV
thumbnail.jpeg2-Aug-2018N6-edge-AuCl@2NFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2917.25491688; eV
thumbnail.jpeg2-Aug-2018N6-edge-AuCl@CNFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2915.87423880; eV
Login required31-Jul-2023/N_carbons/sq_C4N0_C5N1 dosMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--615.04716701; eV
Login required31-Jul-2023/N_carbons/sq_C4N0_C5N1 rel_111Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--615.31716311; eV
Login required31-Jul-2023/N_carbons/sq_C4N0_C5N1 rel_331Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--615.05328501; eV
Login required31-Jul-2023/N_carbons/sq_C4N0_C5N1 scMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--615.05327808; eV
Login required31-Jul-2023/N_carbons/sq_C4N0_C5N2 dosMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--617.70351862; eV
Login required31-Jul-2023/N_carbons/sq_C4N0_C5N2 rel_111Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--616.48349513; eV