Browsing by Subject Density functional calculations

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 1 to 20 of 405  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Apr-20202Garcia Melchor, MaxGaussian; 09; AM64L-G09RevA.02Geometry optimization MinimumRwB97XDSDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN-1915.55268078; 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.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.jpeg10-Aug-2020AlCo4-Eo-b3lyp-ls-pcmbbCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7559.41292529; Eh
thumbnail.jpeg10-Aug-2020AlCo4-Eo-b3lyp-ls-pcmbb-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point TSUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7559.41292529; Eh
thumbnail.jpeg10-Aug-2020AlCo4-Eoh-b3lyp-ls-pcmbbCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7560.08706500; Eh
thumbnail.jpeg10-Aug-2020AlCo4-Eoh-b3lyp-ls-pcmbb-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7560.08706499; Eh
thumbnail.jpeg10-Aug-2020AlCo4-Eooh-b3lyp-ls-pcmbbCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7635.22507119; Eh
thumbnail.jpeg10-Aug-2020AlCo4-Eooh-b3lyp-ls-pcmbb-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7635.22507119; Eh