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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg26-Oct-2022Rh-catalystvila, jordiGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDCC-PVTZ GEN-4128.6342944; Eh
Login required18-Oct-2023RhH2diaz, alexGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ GEN-2644.57753104; Eh
thumbnail.jpeg29-Mar-2023/rhredox frq_Cl_Rh_monomer_DMF_1_-1Martins, FredericoADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023/rhredox frq_Cl_Rh_monomer_DMF_1_1Martins, FredericoADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023/rhredox frq_Rh_monomer_DMF_0_1Martins, FredericoADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023/rhredox frq_Rh_monomer_DMF_0_3Martins, FredericoADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023/rhredox frq_Rh_monomer_DMF_2_1Martins, FredericoADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023/rhredox frq_Rh_monomer_DMF_2_3Martins, FredericoADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023/rhredox opt_Cl_Rh_monomer_DMF_1_-1Martins, FredericoADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023/rhredox opt_Cl_Rh_monomer_DMF_1_1Martins, FredericoADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023/rhredox opt_Rh_monomer_DMF_0_1Martins, FredericoADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023/rhredox opt_Rh_monomer_DMF_0_2Martins, FredericoADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023/rhredox opt_Rh_monomer_DMF_0_3Martins, FredericoADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023/rhredox opt_Rh_monomer_DMF_2_1Martins, FredericoADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023/rhredox opt_Rh_monomer_DMF_2_2Martins, FredericoADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023/rhredox opt_Rh_monomer_DMF_2_3Martins, FredericoADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023/rhredox sp_frq_Rh_monomer_DMF_0_1Martins, FredericoADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023/rhredox sp_frq_Rh_monomer_DMF_2_1Martins, FredericoADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg29-Mar-2023/rhredox sp_frq_Rh_monomer_DMF_2_3Martins, FredericoADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg27-Jul-2021RhSegPhosvila, jordiGaussian; 16; ES64L-G16RevA.03Single point StructureRM06LCC-PVTZ GEN-2559.0686704; Eh