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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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-2021naked_SAC_C2H4-H2Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1946.74302369; eV
thumbnail.jpeg23-Feb-2021naked_SAC_C2H2Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1937.99003212; eV
thumbnail.jpeg23-Feb-2021Fe3_4CORuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1987.08671924; eV
thumbnail.jpeg23-Feb-2021naked_SAC_C2H4-H-HscRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--1946.57093916; eV
thumbnail.jpeg23-Feb-2021naked_trimer_C2H2Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1953.82541835; 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_TS2Ruiz, 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_TS3Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--1978.56191352; 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
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