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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg12-Sep-2017/Gaussian09_calculations/opt SIII_ramanRoser, MoralesGaussian; 09; EM64L-G09RevD.01Geometry optimization StructureUBP866-31g(d,p); SDD-4002.85950655; Eh
thumbnail.jpeg20-Nov-2020bs1Fe-OH_-5_6Besora, MariaGaussian; 09; EM64L-G09RevC.01Geometry optimization StructureUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-3888.39010681; Eh
thumbnail.jpeg20-Nov-2020bs1Fe-OH2_-4_6Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization StructureUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-3888.83701969; Eh
thumbnail.jpeg20-Nov-2020bs1Fe-O_-5_5Besora, MariaGaussian; 09; EM64L-G09RevC.01Geometry optimization StructureUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-3887.71527097; Eh
thumbnail.jpeg28-Dec-2020dimer_Zr-(OOH)(OH)-ZrSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization StructureRB3LYPLANL2DZ 6-31G(D,P) GEN-3709.80230067; Eh
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