Browsing by Author Ruiz, Andrea

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required31-Jul-2020AC_TS_CH3BrRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--701.48330926; eV
Login required31-Jul-2020AC_TS_HBrRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--707.88193149; eV
Login required28-Jan-2020Cu-iRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1903.07852069; eV
Login required31-Jan-2020Cu-i-Cu-s-I-sRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1906.58776988; eV
Login required31-Jan-2020Cu-i-Cu-s-I-s-sepRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1906.95525634; eV
Login required31-Jan-2020Cu-i-CuI-sRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1908.74270589; eV
Login required31-Jan-2020Cu-i-CuI-s-sepRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1908.49440559; eV
Login required31-Jan-2020Cu-i-FeI-sRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1912.53920125; eV
Login required31-Jan-2020Cu-i-FeI-s-sepRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1912.88640041; eV
Login required31-Jan-2020Cu-i-freeRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1903.54158354; eV
Login required31-Jan-2020Cu-i-I-tRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1904.59741897; eV
Login required31-Jan-2020Cu-i-ICu-sRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1906.90640161; eV
Login required31-Jan-2020Cu-sRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1902.49214236; eV
Login required31-Jan-2020Cu-s-freeRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1902.56094005; eV
Login required31-Jan-2020Cu-s-I-sRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1900.88565613; eV
Login required31-Jan-2020Cu-s-I-tRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1903.84482127; eV
Login required31-Jan-2020Cu-tRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1900.36416385; eV
Login required31-Jan-2020Cu-uRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1902.53508453; eV
Login required31-Jan-2020Cu-u-freeRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1903.49800742; eV
Login required31-Jan-2020Cu2I-sRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1908.72814937; eV