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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg21-Jul-2017Int3ade Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G*; SDD-1253.49738032; Eh
Login required18-Apr-2017/B3LYP-D3 2Int-cis_bisMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-1616.85130599; Eh
thumbnail.jpeg21-Jul-2017TS(2-4)cde Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31G*; LANL2DZ; SDD-1266.01129874; Eh
thumbnail.jpeg12-Dec-2016/Al6Cr6_models/Cr0_2_4 Cr_0_2_4Bandeira, NunoADF; 2013; 01Geometry optimizationDFTTZP-21.32651486; Eh
Login required18-Apr-2017/B3LYP-D3 TS1_bisMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-1423.26717345; Eh
Login required18-Apr-2017/M06-2X adductMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--1055.76477778; Eh
Login required18-Apr-2017/wB97xD Int2_1monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XDLanL2DZ; 6-311G**-1155.31795408; Eh
thumbnail.jpeg26-Sep-2016/Gold ATS1_Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D6-31g(d); lanl2dz-1793.92089820; Eh
thumbnail.jpeg3-Feb-2017TS1_solventFernández, VíctorGaussian; 09; EM64L-G09RevA.02Single point StructureRM062X--1968.79114978; Eh
thumbnail.jpeg20-Jul-2017MECP1s-MeMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPLANL2DZ; 6-31G(d)-2233.80060063; Eh
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