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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required4-Oct-2021/monocopper monoCu_CaltA1_optSwart, MarcelADF; 2017Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg26-Aug-2020/Bodsep_porphyrins bodsep_zn1_inpSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg26-Aug-2020/Bodsep_porphyrins bodsep_v4_inpSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
Login required4-Oct-2021/monocopper monoCu_CaltA1_frqSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg26-Aug-2020/Bodsep_porphyrins bodsep_v2_s2c_inpSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg26-Aug-2020/Bodsep_porphyrins bodsep_ti3_inpSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
Login required4-Oct-2021/monocopper monoCu_C3_uvSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg26-Aug-2020/Bodsep_benzene bodsep_d3h_benz_0_1_lt02_inpSwart, MarcelADF; 2019Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg26-Aug-2020/Bodsep_porphyrins bodsep_sc2_inpSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg26-Aug-2020/Bodsep_benzene bodsep_d3h_benz_0_1_lt07_inpSwart, MarcelADF; 2019Single pointS12g-x PBEcTZ2P-
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