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 192489 to 192508 of 194036 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg24-Jun-2019AcetaldehydeArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G** GEN-153.745493102; Eh
thumbnail.jpeg18-Mar-2019Adduct_formanilide_NOArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G**-2006.39697050; Eh
thumbnail.jpeg18-Mar-2019Adduct_formanilide_ONArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G**-2006.40091564; Eh
thumbnail.jpeg18-Mar-2019Adduct_MethanolArtus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRM066-31+G**-1721.35503657; Eh
thumbnail.jpeg18-Mar-2019Adduct_Methyl_formanilide_NOArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G**-2045.68703469; Eh
thumbnail.jpeg18-Mar-2019Adduct_Methyl_formanilide_ONArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G**-2045.68671979; Eh
thumbnail.jpeg18-Mar-2019Adduct_Methyl_iPrPhenolArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G**-2187.97562134; Eh
thumbnail.jpeg18-Mar-2019Adduct_Methyl_MePhenolArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G**-2030.84011552; Eh
thumbnail.jpeg18-Mar-2019Adduct_Methyl_tBuPhenolArtus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRM066-31+G**-2266.51256771; Eh
thumbnail.jpeg10-May-2019Adduct_MorpholineArtus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRM066-31+G**-1893.29522220; Eh
thumbnail.jpeg18-Mar-2019Adduct_TBDArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Single point StructureRM066-31+G**-2044.23602411; Eh
thumbnail.jpeg18-Mar-2019Adduct_triphenylguanidineArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G**-2503.60873435; Eh
thumbnail.jpeg18-Mar-2019Adduct_triphenylguanidine_2Artus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G**-2503.60792561; Eh
thumbnail.jpeg18-Mar-2019Adduct_urea_NOArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G**-1830.86216086; Eh
thumbnail.jpeg18-Mar-2019Adduct_urea_ONArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G**-1830.87583648; Eh
thumbnail.jpeg7-Oct-2019AgBr(001)_KNbO3(001)Amaya Suárez, Javiervasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complexGeometry optimizationDFT--57.88013334; eV
thumbnail.jpeg7-Oct-2019AgBr(110)_KNbO3(001)Amaya Suárez, Javiervasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complexSingle pointDFT--151.51765173; eV
thumbnail.jpeg7-Oct-2019AgCl(001)_KNbO3(001)Amaya Suárez, Javiervasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complexGeometry optimizationDFT--60.85230578; eV
Login required3-Aug-2018alkyne_revcat_simpledos Passos Gomes, GabrielGaussian; 16; EM64M-G16RevA.03Geometry optimization MinimumRM062X--116.602735488; Eh
Login required3-Aug-2018allene_revcat_simpledos Passos Gomes, GabrielGaussian; 16; EM64M-G16RevA.03Geometry optimization MinimumRM062X--116.603066261; Eh