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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg20-Nov-2020Co-O-OH2_TS1B2-5_2Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization TSUB3LYPLANL2DZ 6-31G(D,P) GENECP-3986.09758094; Eh
thumbnail.jpeg20-Nov-2020Co-O_-5_2Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GENECP-3909.69572417; Eh
thumbnail.jpeg20-Nov-2020bs1Fe-O-OH2-OH2_TS2-5_5Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-4040.56912036; 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-2020Fe-O-OH2_TS1B1-5_5Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization TSUB3LYPLANL2DZ 6-31G(D,P) GENECP-3964.50559768; Eh
thumbnail.jpeg20-Nov-2020Co-O-OH2_TS2-5_2Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization TSUB3LYPLANL2DZ 6-31G(D,P) GENECP-4062.54338266; Eh
thumbnail.jpeg20-Nov-2020Fe-OH2_-4_6Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GENECP-3889.23530695; Eh
thumbnail.jpeg20-Nov-2020Co-O-OH2_TS1B-5_2Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization TSUB3LYPLANL2DZ 6-31G(D,P) GENECP-3986.09675476; Eh
thumbnail.jpeg20-Nov-2020Co-OH_-5_1Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GENECP-3910.37073060; Eh
thumbnail.jpeg20-Nov-2020Fe-OH_-5_6Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GENECP-3888.78109162; Eh
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