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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg30-Jan-2022frq_c2-bu4nOX_1_1_inpSwart, MarcelADF; 2019Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg30-Jan-2022frq_c2-bu4n_0_6_inpSwart, MarcelADF; 2019Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg30-Jan-2022opt_c3_0_6_inpSwart, MarcelADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg30-Jan-2022opt_c2-lithf_0_4_inpSwart, MarcelADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg30-Jan-2022opt_c2-lithf_0_2_inpSwart, MarcelADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg30-Jan-2022opt_c2-bu4n_0_6_inpSwart, MarcelADF; 2019; 307Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg30-Jan-2022opt_c4_0_1_inpSwart, MarcelADF; 2019; 304Geometry optimization QuildS12g-x PBEcTZ2P-
thumbnail.jpeg30-Jan-2022opt_c4_0_3_inpSwart, MarcelADF; 2019; 304Geometry optimization QuildS12g-x PBEcTZ2P-
thumbnail.jpeg30-Jan-2022opt_c4_0_5_inpSwart, MarcelADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg30-Jan-2022opt_c2-lithf_0_6_inpSwart, MarcelADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
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