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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required30-Apr-2019/U_Nb/0_U 0_UPetrus, EnricADF; 2016Geometry optimizationDFTTZP-
Login required30-Apr-2019/U_Nb/1_U 1_UPetrus, EnricADF; 2016Geometry optimizationDFTTZP-
Login required30-Apr-2019/U_Nb/2_U/1iso 1isoPetrus, EnricADF; 2016Geometry optimizationDFTTZP-
Login required30-Apr-2019/U_Nb/2_U/2iso 2isoPetrus, EnricADF; 2016Geometry optimizationDFTTZP-
Login required30-Apr-2019/U_Nb/2_U/3iso 3isoPetrus, EnricADF; 2016Geometry optimizationDFTTZP-
Login required30-Apr-2019/U_Nb/3_U/1iso 1isoPetrus, EnricADF; 2016Geometry optimizationDFTTZP-
Login required30-Apr-2019/U_Nb/3_U/2iso 2isoPetrus, EnricADF; 2016Geometry optimizationDFTTZP-
Login required30-Apr-2019/U_Nb/3_U/3iso 3isoPetrus, EnricADF; 2016Geometry optimizationDFTTZP-
Login required30-Apr-2019/U_Nb/3_U/4iso 4isoPetrus, EnricADF; 2016Geometry optimizationDFTTZP-
Login required30-Apr-2019/U_Nb/4_U/1iso 1isoPetrus, EnricADF; 2016Geometry optimizationDFTTZP-
Login required30-Apr-2019/U_Nb/4_U/2iso 2isoPetrus, EnricADF; 2016Geometry optimizationDFTTZP-
Login required30-Apr-2019/U_Nb/4_U/3iso 3isoPetrus, EnricADF; 2016Geometry optimizationDFTTZP-
Login required30-Apr-2019/U_Nb/5_U 5_UPetrus, EnricADF; 2016Geometry optimizationDFTTZP-
Login required30-Apr-2019/U_Nb/6_U 6_UPetrus, EnricADF; 2016Geometry optimizationDFTTZP-
Login required30-Apr-2019/U_Nb/isodesmic_pair/NbOOH NbOOHPetrus, EnricADF; 2016Geometry optimizationDFTTZP-
Login required30-Apr-2019/U_Nb/isodesmic_pair/UO2 UO2Petrus, EnricADF; 2016Geometry optimizationDFTTZP-
Login required6-May-2019UO2Petrus, EnricADF; 2016Geometry optimizationDFTTZP-
thumbnail.jpeg28-Feb-2017/UO2(2+) Quintet_eta2-UO2(2+)_CAS(4,8)PT2Bandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/UO2(2+) Triplet_CAS(4,8)PT2_single_pointBandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/UO2(2+) Triplet_eta2-UO2(2+)_CAS(4,8)PT2Bandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-