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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg26-Mar-2018TS-A2Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexFrequenciesPBE--631.79351574; eV
thumbnail.jpeg26-Mar-2018B3Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationPBE--708.98372881; eV
thumbnail.jpeg26-Mar-2018acetic-acidOrtuño, Manuelvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimizationPBE--46.80120279; eV
thumbnail.jpeg26-Mar-2018C-4x4-1POrtuño, Manuelvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimizationPBE--561.10756071; eV
thumbnail.jpeg26-Mar-2018TS-A2-8Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexFrequenciesPBE--632.55283333; eV
thumbnail.jpeg26-Mar-2018C5Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexFrequenciesPBE--1111.80856128; eV
thumbnail.jpeg26-Mar-2018anhydrideOrtuño, Manuelvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationPBE--128.62467897; eV
thumbnail.jpeg26-Mar-2018AOrtuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationPBE--502.71135114; eV
thumbnail.jpeg26-Mar-2018C-5x5-1POrtuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationPBE--743.13122508; eV
thumbnail.jpeg26-Mar-2018TS-A3Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexFrequenciesPBE--633.15317784; eV
Results 31-40 of 400 (Search time: 0.001 seconds).