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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg20-Nov-2020Co-OH2_-4_1Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GENECP-3910.83437402; Eh
thumbnail.jpeg20-Nov-2020Co-OH_-6_4Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GENECP-3910.55270933; Eh
thumbnail.jpeg20-Nov-2020GD3bjFe4OH_6_20Besora, MariaGaussian; 16; ES64L-G16RevA.03Single point Structure-LANL2DZ 6-31G(D,P)-7000.90322949; Eh
thumbnail.jpeg20-Nov-2020bs1Fe4-SK-OO_-7_20decoordBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-7074.27375280; Eh
thumbnail.jpeg20-Nov-2020bs1Fe4-SK-OO_-7_20coordBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-7074.27646388; Eh
thumbnail.jpeg20-Nov-2020bs1Fe-O-OH2_TS1B2-5_5Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-3964.11738995; Eh
thumbnail.jpeg20-Nov-2020bs1Co-O-OH2_TS2-5_2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-4062.15306424; Eh
thumbnail.jpeg20-Nov-2020Fe-O-OH2_TS1B2-5_5Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization TSUB3LYPLANL2DZ 6-31G(D,P) GENECP-3964.50559556; 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-2020Co-OH2_-5_4Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GENECP-3911.03918881; Eh
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