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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Feb-2021Fe3_9CORuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2066.98343573; eV
thumbnail.jpeg23-Feb-2021Fe3_sRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1920.52880898; eV
thumbnail.jpeg23-Feb-2021Fe3_2CORuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1954.32696352; eV
thumbnail.jpeg23-Feb-2021Fe3_1CORuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1937.81193826; eV
thumbnail.jpeg23-Feb-2021Fe3_2CO-C2H4Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1987.26910992; eV
thumbnail.jpeg23-Feb-2021Fe3_2CO-C2H6Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1995.52175910; eV
thumbnail.jpeg21-Apr-2021_Fe3_bare_TS2Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--1953.56063107; eV
thumbnail.jpeg21-Apr-2021_Fe1_CO_TSHRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--1961.76191040; eV
thumbnail.jpeg21-Apr-2021_Fe3_CO_TS1Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--1985.91835409; eV
thumbnail.jpeg21-Apr-2021_Fe3_CO_TS2Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--1986.25005937; eV
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