Browsing by Title

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:  
Showing results 197127 to 197146 of 197638 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required9-Jan-2021T1Kojasoy, VolgaGaussian; 16; ES64L-G16RevC.01Single point StructureUB3LYPGENECP-
Login required9-Jan-2021T2Kojasoy, VolgaGaussian; 16; ES64L-G16RevC.01Single point StructureUB3LYPGENECP-
Login required9-Jan-2021T7Kojasoy, VolgaGaussian; 16; ES64L-G16RevC.01Single point StructureUB3LYPGENECP-
Login required9-Jan-2021T8Kojasoy, VolgaGaussian; 16; ES64L-G16RevC.01Single point StructureUB3LYPGENECP-
Login required9-Jan-2021T9Kojasoy, VolgaGaussian; 16; ES64L-G16RevC.01Single point StructureUB3LYPGENECP-
thumbnail.jpeg8-Jun-2020t_B3LYPChamkin, AleksandrGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRB3LYPDEF2TZVPP DEF2TZVPP/FIT-1827.13088094; Eh
thumbnail.jpeg8-Jun-2020t_M06-LChamkin, AleksandrGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRM06LDEF2TZVPP DEF2TZVPP/FIT-1826.98976252; Eh
thumbnail.jpeg18-Mar-2019TBDArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G**-438.550622380; Eh
thumbnail.jpeg18-Mar-2019TBD_assisted_deprotonation_and_CN_cleavageArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31+G**-1071.29653383; Eh
thumbnail.jpeg18-Mar-2019TBD_assisted_protonationArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31+G**-1071.29395641; Eh
thumbnail.jpeg9-Jun-2017/Tetrahedral tetra00Swart, MarcelADF; Single point QuildDFTTZ2P-
thumbnail.jpeg9-Jun-2017/Tetrahedral tetra02Swart, MarcelADF; Single point QuildDFTTZ2P-
thumbnail.jpeg9-Jun-2017/Tetrahedral tetra04Swart, MarcelADF; Single point QuildDFTTZ2P-
thumbnail.jpeg9-Jun-2017/Tetrahedral tetra06Swart, MarcelADF; Single point QuildDFTTZ2P-
thumbnail.jpeg9-Jun-2017/Tetrahedral tetra08Swart, MarcelADF; Single point QuildDFTTZ2P-
thumbnail.jpeg9-Jun-2017/Tetrahedral tetra10Swart, MarcelADF; Single point QuildDFTTZ2P-
thumbnail.jpeg9-Jun-2017/Tetrahedral tetra12Swart, MarcelADF; Single point QuildDFTTZ2P-
thumbnail.jpeg9-Jun-2017/Tetrahedral tetra14Swart, MarcelADF; Single point QuildDFTTZ2P-
thumbnail.jpeg9-Jun-2017/Tetrahedral tetra16Swart, MarcelADF; Single point QuildDFTTZ2P-
thumbnail.jpeg7-Oct-2019TlF(001)_KNbO3(001)Amaya Suárez, Javiervasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complexSingle pointDFT--81.87152635; eV