1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg7-May-2024c3ab-cmda-pre1Cambeiro, XacobeGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRwB97XDSDD 6-31G(D,P) GEN-1742.75936107; Eh
thumbnail.jpeg7-May-2024c5ab-cmdb-pre1Cambeiro, XacobeGaussian; 16; ES64L-G16RevB.01Single point StructureRwB97XDGEN-1742.75949636; Eh
thumbnail.jpeg7-May-2024c5ab-co3dCambeiro, XacobeGaussian; 16; ES64L-G16RevB.01Geometry optimization TSRwB97XDGEN-1742.73806282; Eh
thumbnail.jpeg7-May-2024c3ab-cmdaCambeiro, XacobeGaussian; 16; ES64L-G16RevB.01Geometry optimization TSRwB97XDGEN-1742.75899189; Eh
thumbnail.jpeg7-May-2024c3ab-cmdb-pre2-Cambeiro, XacobeGaussian; 16; ES64L-G16RevB.01Single point Structure-SDD 6-31G(D,P)-1742.78627440; Eh
thumbnail.jpeg8-Jan-2024im2-transPhung, QuanGaussian; 16; ES64L-G16RevC.02Geometry optimization TSUB3LYPDEF2SVP-2466.42564861; Eh
thumbnail.jpeg8-Jan-2024im3-transPhung, QuanGaussian; 16; ES64L-G16RevC.02Geometry optimization TSUB3LYPDEF2SVP-2466.42338779; Eh
thumbnail.jpeg8-Jan-2024im4-transPhung, QuanGaussian; 16; ES64L-G16RevC.02Geometry optimization TSUB3LYPDEF2SVP-2466.42472851; Eh
thumbnail.jpeg8-Jan-2024im2-cisPhung, QuanGaussian; 16; ES64L-G16RevC.02Geometry optimization TSUB3LYPDEF2SVP-2466.42987391; Eh
thumbnail.jpeg8-Jan-2024im4-cisPhung, QuanGaussian; 16; ES64L-G16RevC.02Geometry optimization TSUB3LYPDEF2SVP-2466.42966873; Eh
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