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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg21-Apr-2021_Fe3_bare_TS1Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--1953.51167296; eV
thumbnail.jpeg21-Apr-2021_Fe3_CO_TS4Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--1994.53319469; eV
thumbnail.jpeg21-Apr-2021_Fe1_CO_TS1Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--1970.03929185; eV
thumbnail.jpeg21-Apr-2021_Fe1_CO_TS4Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--1977.60252942; eV
thumbnail.jpeg21-Apr-2021_Fe1_CO_TSH_secRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--1978.76454540; 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_TS2Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--1986.25005937; eV
thumbnail.jpeg23-Feb-2021Fe2-dim-pentRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2043.82841151; eV
thumbnail.jpeg21-Apr-2021_Fe3_CO_TS3Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--1993.76441826; eV
thumbnail.jpeg23-Feb-2021Fe2-2CORuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1946.22316592; eV
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