Browsing by Author Ruiz, Andrea

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required30-Jul-2020AC_BrCH-PtRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--694.02573503; eV
Login required30-Jul-2020AC_BrCH-Pt-HBrRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--700.19342853; eV
Login required30-Jul-2020AC_BrCH2-Pt-BrRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--700.88602602; eV
Login required30-Jul-2020AC_BrCH2-Pt-Br-H-HscRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--708.90488803; eV
Login required30-Jul-2020AC_BrCH2-Pt-Br-H2Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--
Login required30-Jul-2020AC_BrCH2-Pt-HRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--701.68090439; eV
Login required30-Jul-2020AC_BrCH2-Pt-HBr-HRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--
Login required30-Jul-2020AC_BrCH3-PtRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--701.42866711; eV
Login required30-Jul-2020AC_CH2-Br-Pt-BrRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--700.16022919; eV
Login required30-Jul-2020AC_CH2Br2-PtRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--700.02515334; eV
Login required30-Jul-2020AC_freq_TS_addCH2Br2Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--699.11414365; eV
Login required30-Jul-2020AC_freq_TS_addH2Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--707.86330778; eV
Login required30-Jul-2020AC_freq_TS_BrCHRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--699.94632846; eV
Login required30-Jul-2020AC_freq_TS_CH2Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--699.07518751; eV
Login required30-Jul-2020AC_freq_TS_CH3Br_formRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--701.73618477; eV
Login required30-Jul-2020AC_freq_TS_HBrRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--707.88193178; eV
Login required31-Jul-2020AC_TS_addCH2Br2Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--699.76090643; eV
Login required31-Jul-2020AC_TS_addH2Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--707.86330704; eV
Login required13-Oct-2020AC_TS_BrCHRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--699.94633243; eV
Login required13-Oct-2020AC_TS_CH2Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--699.13872699; eV