1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg12-Jun-20252Co1Cu_CuApex_Ni2-5mem_NBOIeritano, ChristianOrca; 6.0.1; RELEASESingle pointDFTdef2-TZVPP; def2/J-8079.54980824854556; Eh
thumbnail.jpeg12-Jun-20252Co1Cu_Cu5mem_Ni3-apex_NBOIeritano, ChristianOrca; 6.0.1; RELEASESingle pointDFTdef2-TZVPP; def2/J-8079.54596310025136; Eh
thumbnail.jpeg12-Jun-20252Co1Cu_Cu6mem_Cu1-6mem_NBOIeritano, ChristianOrca; 6.0.1; RELEASESingle pointDFTdef2-TZVPP; def2/J-8079.53775504948317; Eh
thumbnail.jpeg12-Jun-20252Co1Cu_CuApex_Cu3-apex_NBOIeritano, ChristianOrca; 6.0.1; RELEASESingle pointDFTdef2-TZVPP; def2/J-8079.54980824870472; Eh
thumbnail.jpeg12-Jun-20252Cu_5mem_NBOIeritano, ChristianOrca; 6.0.1; RELEASESingle pointDFTdef2-TZVPP; def2/J-5825.45986639415241; Eh
thumbnail.jpeg12-Jun-20252Cu_6mem_NBOIeritano, ChristianOrca; 6.0.1; RELEASESingle pointDFTdef2-TZVPP; def2/J-5825.45986639418516; Eh
thumbnail.jpeg19-Jan-2026au_o_3_dipoleBrennan-Pollak, Conorvasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complexGeometry optimizationDFT--35.24426328; eV
thumbnail.jpeg19-Jan-2026au_o_4_dipoleBrennan-Pollak, Conorvasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complexGeometry optimizationDFT--38.14679963; eV
thumbnail.jpeg19-Jan-2026au_o_2_dipoleBrennan-Pollak, Conorvasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complexGeometry optimizationDFT--31.94501300; eV
thumbnail.jpeg19-Jan-2026au_o_3Brennan-Pollak, Conorvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexGeometry optimizationDFT--35.28783727; eV
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