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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg20-Nov-2020GD3bjFe4O_7_20Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GENECP-7000.47775661; Eh
thumbnail.jpeg20-Nov-2020Fe4-SK-OOH2-OH2_prodTS2-7_20Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GENECP-7152.61513293; Eh
thumbnail.jpeg20-Nov-2020H2OBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYP6-31G(D,P) GENECP-76.4251273544; Eh
thumbnail.jpeg20-Nov-2020Fe4-SK-OOH-OH2_-7_21Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GENECP-7152.00153996; Eh
thumbnail.jpeg20-Nov-2020Fe4-SK-O-OH2_TS2-7_20Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization TSUB3LYPLANL2DZ 6-31G(D,P) GENECP-7152.61042869; Eh
thumbnail.jpeg20-Nov-2020GD3bjFe4H2O_5_20Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GENECP-7001.34118358; Eh
thumbnail.jpeg20-Nov-2020GD3bjFe4H2O_6_21Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GENECP-7001.61513224; Eh
thumbnail.jpeg20-Nov-2020Fe4-SK-OOH_-7_21Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GENECP-7075.55886203; Eh
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