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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-Apr-2023frq_ts1_III-IVa_0_1Mollfulleda, RosaADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg18-Apr-2023opt_nIVb_BzCl2_0_1Mollfulleda, RosaADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg18-Apr-2023frq_opt_nIVb_tBu_0_1Mollfulleda, RosaADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg18-Apr-2023frq_opt_nIIIa_0_1Mollfulleda, RosaADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg18-Apr-2023frq_opt_nIIb_0_1Mollfulleda, RosaADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg18-Apr-2023frq_opt_nIb_tBu_0_1Mollfulleda, RosaADF; 2019; 304Single point--
thumbnail.jpeg18-Apr-2023opt_nIb_BzCl2_0_1Mollfulleda, RosaADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg7-Nov-2023frq_sp_Ru1_0_2Mollfulleda, RosaADF; 2019; 307Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg7-Nov-2023frq_sp_Ru1_0_4Mollfulleda, RosaADF; 2019; 307Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg7-Nov-2023frq_sp_pF_0_1Mollfulleda, RosaADF; 2019; 307Single pointS12g-x PBEcTZ2P-
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