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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Mar-2023opt_Mo_monomer_DMF_0_2Martins, FredericoADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023opt_Mo_monomer_DMF_0_4Martins, FredericoADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023opt_Mo_monomer_DMF_2_0Martins, FredericoADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023opt_Mo_monomer_DMF_2_2Martins, FredericoADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg18-Apr-2023opt_nIb_BzCl2_0_1Mollfulleda, RosaADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg18-Apr-2023opt_nIb_tBu_0_1Mollfulleda, RosaADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg18-Apr-2023opt_nIIb_0_1Mollfulleda, RosaADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg18-Apr-2023opt_nIIIa_0_1Mollfulleda, RosaADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg18-Apr-2023opt_nIVb_BzCl2_0_1Mollfulleda, RosaADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg18-Apr-2023opt_nIVb_tBu_0_1Mollfulleda, RosaADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023opt_Os_monomer_DMF_0_0Martins, FredericoADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023opt_Os_monomer_DMF_0_2Martins, FredericoADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023opt_Os_monomer_DMF_0_4Martins, FredericoADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023opt_Os_monomer_DMF_2_0Martins, FredericoADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023opt_Os_monomer_DMF_2_2Martins, FredericoADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg7-Nov-2023opt_pFRu2_0_1Mollfulleda, RosaADF; 2019; 307Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg7-Nov-2023opt_pFRuCl2_0_1Mollfulleda, RosaADF; 2019; 307Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023opt_Rh_monomer_DMF_1_0Martins, FredericoADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023opt_Rh_monomer_DMF_1_2Martins, FredericoADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023opt_Rh_monomer_DMF_1_4Martins, FredericoADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-