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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg26-Apr-2023minRR_correctBesalĂș-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYPDEF2SVP-4199.9940767; Eh
thumbnail.jpeg4-Oct-2021/monocopper monoCu_A_frqSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/monocopper monoCu_A_optSwart, MarcelADF; 2017Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/monocopper monoCu_Aox_frqSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/monocopper monoCu_Aox_optSwart, MarcelADF; 2017Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/monocopper monoCu_B_frqSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/monocopper monoCu_B_optSwart, MarcelADF; 2017Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/monocopper monoCu_B_uvSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/monocopper monoCu_Balt_frqSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/monocopper monoCu_Balt_optSwart, MarcelADF; 2017Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/monocopper monoCu_Balt_uvSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg18-Dec-2022/monocopper monoCu_BaltA_frqSwart, MarcelADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg18-Dec-2022/monocopper monoCu_BaltA_optSwart, MarcelADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg18-Dec-2022/monocopper monoCu_BaltA_uvSwart, MarcelADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg18-Dec-2022/monocopper monoCu_BaltB_frqSwart, MarcelADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg18-Dec-2022/monocopper monoCu_BaltB_optSwart, MarcelADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg18-Dec-2022/monocopper monoCu_BaltB_uvSwart, MarcelADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/monocopper monoCu_C1_frqSwart, MarcelADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/monocopper monoCu_C1_optSwart, MarcelADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/monocopper monoCu_C1_uvSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-