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Browsing by Author Garrido Barros, Pablo

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Showing results 1 to 20 of 23  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg17-May-2024AcetophenoneGarrido Barros, PabloGaussian; 09; AM64L-G09RevB.01Geometry optimization MinimumRTPSSTPSSDEF2TZV-384.992494984; Eh
thumbnail.jpeg17-May-2024Acetophenone_anionGarrido Barros, PabloGaussian; 09; AM64L-G09RevB.01Geometry optimization MinimumUTPSSTPSSDEF2TZV-385.085013030; Eh
thumbnail.jpeg17-May-2024Acetophenone_H_cationGarrido Barros, PabloGaussian; 09; AM64L-G09RevB.01Geometry optimization MinimumRTPSSTPSSDEF2TZV-385.415075234; Eh
thumbnail.jpeg17-May-2024Acetophenone_OHGarrido Barros, PabloGaussian; 09; AM64L-G09RevB.01Geometry optimization MinimumUTPSSTPSSDEF2TZV-385.556482515; Eh
thumbnail.jpeg17-May-2024anthraceneGarrido Barros, PabloGaussian; 09; AM64L-G09RevB.01Geometry optimization MinimumRTPSSTPSSDEF2TZV-539.663700682; Eh
thumbnail.jpeg17-May-2024anthracene_HGarrido Barros, PabloGaussian; 09; AM64L-G09RevB.01Geometry optimization MinimumUTPSSTPSSDEF2TZV-540.237223370; Eh
thumbnail.jpeg17-May-2024azobenzeneGarrido Barros, PabloGaussian; 09; AM64L-G09RevB.01Geometry optimization MinimumRTPSSTPSSDEF2TZV-572.871891095; Eh
thumbnail.jpeg17-May-2024azobenzene_HGarrido Barros, PabloGaussian; 09; AM64L-G09RevB.01Geometry optimization MinimumUTPSSTPSSDEF2TZV-573.482744919; Eh
thumbnail.jpeg17-May-2024Fc_0Garrido Barros, PabloGaussian; 09; AM64L-G09RevB.01Geometry optimization MinimumRTPSSTPSSDEF2TZV-1651.00516248; Eh
thumbnail.jpeg17-May-2024Fc_1Garrido Barros, PabloGaussian; 09; AM64L-G09RevB.01Geometry optimization MinimumUTPSSTPSSDEF2TZV-1650.83716862; Eh
thumbnail.jpeg17-May-2024imineGarrido Barros, PabloGaussian; 09; AM64L-G09RevB.01Geometry optimization MinimumRTPSSTPSSDEF2TZV-755.427159365; Eh
thumbnail.jpeg17-May-2024imine_HGarrido Barros, PabloGaussian; 09; AM64L-G09RevB.01Geometry optimization MinimumUTPSSTPSSDEF2TZV-756.006856468; Eh
thumbnail.jpeg17-May-2024NEt3_MeOHGarrido Barros, PabloGaussian; 09; AM64L-G09RevB.01Geometry optimization MinimumRTPSSTPSSDEF2TZV-292.470647419; Eh
thumbnail.jpeg17-May-2024NEt3H_MeOHGarrido Barros, PabloGaussian; 09; AM64L-G09RevB.01Geometry optimization MinimumRTPSSTPSSDEF2TZV-292.951536357; Eh
thumbnail.jpeg17-May-2024phenazineGarrido Barros, PabloGaussian; 09; AM64L-G09RevB.01Geometry optimization MinimumRTPSSTPSSDEF2TZV-571.733315551; Eh
thumbnail.jpeg17-May-2024phenazine_HGarrido Barros, PabloGaussian; 09; AM64L-G09RevB.01Geometry optimization MinimumUTPSSTPSSDEF2TZV-572.337826939; Eh
thumbnail.jpeg5-May-2024POM_ZrCp_defGarrido Barros, PabloGaussian; 09; AM64L-G09RevB.01Geometry optimization MinimumRTPSSTPSSDEF2SVP-4412.26410637; Eh
thumbnail.jpeg5-May-2024POM_ZrCp_def_TDGarrido Barros, PabloGaussian; 09; AM64L-G09RevB.01Single point StructureRTPSSTPSS; TD-FCDEF2SVP-4412.2641064; Eh
thumbnail.jpeg5-May-2024Zr_IV_OH_fGarrido Barros, PabloGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRTPSSTPSSDEF2TZV-2758.33153200; Eh
thumbnail.jpeg5-May-2024Zr_IV_OH_TDGarrido Barros, PabloGaussian; 09; EM64L-G09RevD.01Single point StructureRTPSSTPSS; TD-FCDEF2TZV-2758.331532; Eh
Showing results 1 to 20 of 23  next >