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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg20-Nov-2020Fe4-SK-O-H2O_addTS1B-7_20Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GENECP-7076.19819518; Eh
thumbnail.jpeg20-Nov-2020Fe4-SK-O-H2O_addTS1T-7_20Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GENECP-7076.19609931; Eh
thumbnail.jpeg20-Nov-2020bs1Fe4-SK-O-OH2_TS1T-7_20Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization TSUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-7075.51289733; Eh
thumbnail.jpeg20-Nov-2020bs1Fe4-SK-O-OH2_TS1B-7_20Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization TSUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-7075.50721626; Eh
thumbnail.jpeg20-Nov-2020bs1Fe4-SK-O-OH2_TS2-7_20Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization TSUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-7151.96746490; Eh
thumbnail.jpeg20-Nov-2020bs1Fe4-SK-OH2_-6_21Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-7000.22662587; Eh
thumbnail.jpeg20-Nov-2020bs1Fe4-SK-OH_-7_21Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-6999.77492492; Eh
thumbnail.jpeg20-Nov-2020Fe4-SK-O-OH2_TS1B-7_20Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization TSUB3LYPLANL2DZ 6-31G(D,P) GENECP-7076.15567806; Eh
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-2020O2Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYP6-31G(D,P) GENECP-150.316691773; Eh
Results 81-90 of 98 (Search time: 0.001 seconds).