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Showing results 19812 to 19831 of 44390 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required6-Sep-2022/L-cys_adsorption/High_coverage (52-1)-L-cysMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--329.42749191; eV
Login required6-Sep-2022/L-cys_adsorption/High_coverage (520)-L-cysMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--337.03465212; eV
Login required6-Sep-2022/L-cys_adsorption/High_coverage (521)-L-cysMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--329.44425662; eV
Login required6-Sep-2022/L-cys_adsorption/Low_coverage (52-1)-L-cysMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--248.19417117; eV
Login required6-Sep-2022/L-cys_adsorption/Low_coverage (520)-L-cysMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--255.95644556; eV
Login required6-Sep-2022/L-cys_adsorption/Low_coverage (521)-L-cysMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--248.32990912; eV
thumbnail.jpeg28-Mar-2019L-cysteiene_gas_phaseMorales-Vidal, Jordivasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--79.07512475; eV
thumbnail.jpeg28-Mar-2019L-Cysteine_crystalMorales-Vidal, Jordivasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--322.72283292; eV
thumbnail.jpeg20-Feb-2018L1Ortuño, Manuelvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---154.03181633; eV
thumbnail.jpeg17-Jan-2019/L1 1aFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*-1179.85402703; Eh
thumbnail.jpeg17-Jan-2019/L1 1a-1HFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*-1180.31916766; Eh
thumbnail.jpeg17-Jan-2019/L1 1a-2HFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*-1180.77988544; Eh
thumbnail.jpeg17-Jan-2019/L1 1bFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G*-1179.68076258; Eh
thumbnail.jpeg17-Jan-2019/L1 1b-1HFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*-1180.13634060; Eh
thumbnail.jpeg17-Jan-2019/L1 1b-2HFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*-1180.58766251; Eh
thumbnail.jpeg17-Jan-2019/L1 1cFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*-1255.43774291; Eh
thumbnail.jpeg17-Jan-2019/L1 1c-1HFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*-1255.91235712; Eh
thumbnail.jpeg17-Jan-2019/L1 1c-2HFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*-1256.34485846; Eh
thumbnail.jpeg17-Jan-2019/L2 1aFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+G*-1258.49310146; Eh
thumbnail.jpeg17-Jan-2019/L2 1bFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G*-1258.32095524; Eh