1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg12-Jun-2025Cu_2TFA_3ACN_OptFreqIeritano, ChristianOrca; 6.0.0; RELEASEGeometry optimization MinimumDFTdef2-TZVPP; def2/J; CPCM(Acetonitrile)-3092.14497438246690; Eh
thumbnail.jpeg12-Jun-2025Cu_2TFA_2H2O_2ACN_iso2_b3lypIeritano, ChristianOrca; 6.0.0; RELEASESingle pointDFTdef2-TZVPP; def2/J; CPCM(Acetonitrile)-3111.37406785336907; Eh
thumbnail.jpeg12-Jun-2025Cu_2TFA_2H2O_OptFreqIeritano, ChristianOrca; 6.0.0; RELEASEGeometry optimization MinimumDFTdef2-TZVPP; def2/J; CPCM(Acetonitrile)-2846.58834116481648; Eh
thumbnail.jpeg12-Jun-2025Cu_2TFA_2H2O_2ACN_b3lypIeritano, ChristianOrca; 6.0.0; RELEASESingle pointDFTdef2-TZVPP; def2/J; CPCM(Acetonitrile)-3111.37218796836396; Eh
thumbnail.jpeg12-Jun-2025Cu_2TFA_3ACN_b3lypIeritano, ChristianOrca; 6.0.0; RELEASESingle pointDFTdef2-TZVPP; def2/J; CPCM(Acetonitrile)-3091.22354687909365; Eh
thumbnail.jpeg12-Jun-2025Cu_2TFA_2H2O_b3lypIeritano, ChristianOrca; 6.0.0; RELEASESingle pointDFTdef2-TZVPP; def2/J; CPCM(Acetonitrile)-2845.89041298319626; Eh
thumbnail.jpeg19-Jan-2026au_constant_potential_oh_3_hcp_1_004Brennan-Pollak, Conorvasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complexGeometry optimizationDFT--59.28497562; eV
thumbnail.jpeg19-Jan-2026au_constant_potential_oh_3_hcp_1_002Brennan-Pollak, Conorvasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complexGeometry optimizationDFT--56.14325486; eV
thumbnail.jpeg19-Jan-2026au_constant_potential_oh_3_hcp_1_006Brennan-Pollak, Conorvasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complexGeometry optimizationDFT--62.10793022; eV
thumbnail.jpeg19-Jan-2026au_constant_potential_oh_3_hcp_0_998Brennan-Pollak, Conorvasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complexGeometry optimizationDFT--48.62487910; eV
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