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Showing results 193120 to 193139 of 193884 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg7-Oct-2019KF(001)_KNbO3(001)Amaya Suárez, Javiervasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complexSingle pointDFT--86.48133357; eV
thumbnail.jpeg7-Oct-2019KH(001)_KNbO3(001)Amaya Suárez, Javiervasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complexSingle pointDFT--66.10552469; eV
thumbnail.jpeg7-Oct-2019LaN(110)_KNbO3(001)Amaya Suárez, Javiervasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complexSingle pointDFT--349.99020092; eV
thumbnail.jpeg7-Oct-2019LaS(001)_KNbO3(001)Amaya Suárez, Javiervasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complexSingle pointDFT--113.93872096; eV
thumbnail.jpeg7-Oct-2019LaS(110)_KNbO3(001)Amaya Suárez, Javiervasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complexSingle pointDFT--260.45416298; eV
thumbnail.jpeg7-Oct-2019Li2S(100)_KNbO3(001)Amaya Suárez, Javiervasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complexSingle pointDFT--106.73120538; eV
thumbnail.jpeg7-Oct-2019LiBr(001)_KNbO3(001)Amaya Suárez, Javiervasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complexGeometry optimizationDFT--113.31674732; eV
thumbnail.jpeg7-Oct-2019LiF(110)_KNbO3(001)Amaya Suárez, Javiervasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complexSingle pointDFT--337.70304478; eV
thumbnail.jpeg9-Jun-2017/Linear linear04Swart, MarcelADF; Single point QuildDFTTZ2P-
thumbnail.jpeg9-Jun-2017/Linear linear08Swart, MarcelADF; Single point QuildDFTTZ2P-
thumbnail.jpeg9-Jun-2017/Linear linear10Swart, MarcelADF; Single point QuildDFTTZ2P-
thumbnail.jpeg9-Jun-2017/Lv3 Lv3Swart, MarcelADF; 2017Geometry optimizationDFTTZ2P-
thumbnail.jpeg9-Jun-2017/Lv3 Lv3_spSwart, MarcelADF; 2017Single pointDFTTZ2P-
thumbnail.jpeg23-Oct-2019MeCNPetter, DunåsGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYPGEN-
thumbnail.jpeg24-Jun-2019MethanolArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G** GEN-115.662742120; Eh
thumbnail.jpeg18-Mar-2019MethanolArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G**-115.664545044; Eh
thumbnail.jpeg18-Mar-2019Methyl_formanilideArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G**-439.990828453; Eh
thumbnail.jpeg18-Mar-2019Methyl_iPrPhenolArtus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRM066-31+G**-582.269442207; Eh
thumbnail.jpeg18-Mar-2019Methyl_MePhenolArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G**-425.138318482; Eh
thumbnail.jpeg18-Mar-2019Methyl_tBuPhenolArtus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRM066-31+G**-660.828368903; Eh