1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-Apr-2024IIIKiriakidi, SofiaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUM06DEF2SVPP-2823.2662889; Eh
thumbnail.jpeg18-Apr-2024IVKiriakidi, SofiaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUM06DEF2SVPP-2823.2953573; Eh
thumbnail.jpeg18-Apr-20241a-Kiriakidi, SofiaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUM06DEF2SVPP-3129.7387816; Eh
thumbnail.jpeg18-Apr-2024IKiriakidi, SofiaGaussian; 09; EM64L-G09RevD.01Single point MinimumUM06DEF2SVPP-2634.8933471; Eh
thumbnail.jpeg18-Apr-2024CO2Kiriakidi, SofiaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUM06DEF2SVPP-188.3638581; Eh
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