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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg20-Nov-2020Fe4-SK-O-OH2_TS1T-7_20Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization TSUB3LYPLANL2DZ 6-31G(D,P) GENECP-7076.15647586; 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-2020Fe4-SK-O_-6_21Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GENECP-6999.51735036; Eh
thumbnail.jpeg20-Nov-2020Fe4-SK-O_-7_20Besora, MariaGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYPLANL2DZ 6-31G(D,P) GENECP-6999.75496445; Eh
thumbnail.jpeg20-Nov-2020Fe4-SK-O_-8_19Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GENECP-6999.93878351; Eh
thumbnail.jpeg20-Nov-2020Fe4-SK-OH2_-5_22Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GENECP-7000.64039006; Eh
thumbnail.jpeg20-Nov-2020Fe4-SK-OH2_-6_21Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GENECP-7000.88531594; Eh
thumbnail.jpeg20-Nov-2020Fe4-SK-OH2_-7_20Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GENECP-7001.07571755; Eh
thumbnail.jpeg20-Nov-2020Fe4-SK-OH_-5_21Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GENECP-6999.93848952; Eh
thumbnail.jpeg20-Nov-2020Fe4-SK-OH_-6_20Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GENECP-7000.19016215; Eh
thumbnail.jpeg20-Nov-2020Fe4-SK-OH_-7_21Besora, MariaGaussian; 16; ES64L-G16RevA.03Single point MinimumUB3LYPLANL2DZ 6-31G(D,P) GENECP-7000.42562932; Eh
thumbnail.jpeg20-Nov-2020Fe4-SK-OH_-8_20Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GENECP-7000.60902594; Eh
thumbnail.jpeg20-Nov-2020Fe4-SK-OHiOH_-8_21Besora, MariaGaussian; 16; ES64L-G16RevA.03Single point MinimumUB3LYPLANL2DZ 6-31G(D,P) GENECP-6999.95930590; Eh
thumbnail.jpeg20-Nov-2020Fe4-SK-OO_-7_20Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GENECP-7074.91573860; Eh
thumbnail.jpeg20-Nov-2020Fe4-SK-OO_-7_22Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GENECP-7074.94686189; 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-OOH2-OH2_prodTS2-7_20Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GENECP-7152.61513293; Eh
thumbnail.jpeg20-Nov-2020Fe4-SK-OOH2_-7_20Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GENECP-7076.15912024; Eh
thumbnail.jpeg20-Nov-2020Fe4-SK-OOH_-7_21Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GENECP-7075.55886203; Eh
thumbnail.jpeg1-Mar-2016Frequencies_of_Sc2O@Td(2)-C76Abella, LauraADF; 2012; 01Single point MinimumDFTTZP; TZ2P-