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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg4-Oct-2021/monocopper monoCu_CaltC1_uvSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/monocopper react_NO_frqSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/monocopper react_mecn_frqSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/dicobalt diCo_frqSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/etoh4_dicopper etoh4_diCu_G-XRAY_uvSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/monocopper monoCu_B_frqSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/etoh4_dicopper etoh4_diCu_Ealt-sym_frqSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/etoh4_dicopper etoh4_diCu_Ealt-sym_uvSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/etoh4_dicopper etoh4_diCu_F_frqSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/etoh4_dicopper etoh4_diCu_F_uvSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
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