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Showing results 195078 to 195097 of 197638 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-May-2021LLaconsay, CroixGaussian; 16; AS64L-G16RevC.01Single point StructureRB3LYP6-31+G(D,P)-
thumbnail.jpeg8-Jun-2020l_B3LYPChamkin, AleksandrGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRB3LYPDEF2TZVPP DEF2TZVPP/FIT-1803.73687470; Eh
thumbnail.jpeg8-Jun-2020l_M06-LChamkin, AleksandrGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRM06LDEF2TZVPP DEF2TZVPP/FIT-1803.60739097; Eh
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.jpeg20-Jan-2021Lobatin_BSemenov, ValentinGaussian; 09; IA32W-G09RevA.02Geometry optimization MinimumRM062XCC-PVQZ AUG-CC-PVQZ GEN-1303.18697609; Eh
thumbnail.jpeg9-Jun-2017/Lv3 Lv3Swart, MarcelADF; 2017Geometry optimizationDFTTZ2P-
thumbnail.jpeg9-Jun-2017/Lv3 Lv3_spSwart, MarcelADF; 2017Single pointDFTTZ2P-
thumbnail.jpeg19-May-2021MLaconsay, CroixGaussian; 16; AS64L-G16RevC.01Single point StructureRB3LYP6-31+G(D,P)-
thumbnail.jpeg6-Mar-2021M-TS0-1Yin, FangqianGaussian; 09; ES64L-G09RevD.01Geometry optimization TSUM06L6-31G* GENECP-1415.64263579; Eh
thumbnail.jpeg6-Mar-2021M-TS0-2Yin, FangqianGaussian; 09; ES64L-G09RevD.01Geometry optimization TSUM06L6-31G* GENECP-1415.64178204; Eh
thumbnail.jpeg6-Mar-2021M-TS0-2-H2Yin, FangqianGaussian; 09; ES64L-G09RevD.01Geometry optimization TSUM06L6-31G* GENECP-1416.82060875; Eh
thumbnail.jpeg6-Mar-2021M-TS0-4-H2Yin, FangqianGaussian; 09; ES64L-G09RevD.01Geometry optimization TSUM06L6-31G* GENECP-1416.81910406; Eh