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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg27-Mar-2023HEscofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G* SDD GENECP-2855.30979102; Eh
Login required24-Oct-2022/H relMinotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--1.11678234; eV
Login required10-Jul-2023h-cl-Pt-edge-co-hetRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2366.07920041; eV
Login required10-Jul-2023h-cl-Pt-edge-co-homRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2365.31455507; eV
Login required10-Jul-2023h-cl-Pt-epo2-hetRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2027.32539810; eV
Login required10-Jul-2023h-cl-Pt-epo2-homRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2025.67362769; eV
Login required10-Jul-2023h-cl-Pt-keto2-hetRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1985.16288520; eV
Login required10-Jul-2023h-cl-Pt-keto2-homRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1984.81949113; eV
Login required10-Jul-2023h-cl-Pt-keto4-hetRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1960.32854318; eV
Login required10-Jul-2023h-cl-Pt-keto4-homRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1959.45697919; eV
Login required10-Jul-2023h-cl-PtCl-edge-co-hetRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2369.86856938; eV
Login required10-Jul-2023h-cl-PtCl-edge-co-homRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2368.23496042; eV
Login required10-Jul-2023h-cl-PtCl-epo2-hetRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2030.45739031; eV
Login required10-Jul-2023h-cl-PtCl-epo2-homRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--2029.88049591; eV
Login required10-Jul-2023h-cl-PtCl-keto2-hetRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1989.38932078; eV
Login required10-Jul-2023h-cl-PtCl-keto2-homRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1988.23681012; eV
Login required10-Jul-2023h-cl-PtCl-keto4-hetRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1964.39227883; eV
Login required10-Jul-2023h-cl-PtCl-keto4-homRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1963.55231630; eV
Login required10-Jul-2023h-cl-PtCl2-edge-co-hetRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2371.77467057; eV
Login required10-Jul-2023h-cl-PtCl2-edge-co-homRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2369.97469794; eV