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 311  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Jun-20201Miłaczewska, AnnaGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPGEN-3393.610892; Eh
thumbnail.jpeg23-Jun-20201_primMiłaczewska, AnnaGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPGEN-3393.6070859; Eh
thumbnail.jpeg23-Jun-20201BMiłaczewska, AnnaGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPGEN-3393.1867338; Eh
thumbnail.jpeg23-Jun-20202Miłaczewska, AnnaGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPGEN-3393.6171856; Eh
thumbnail.jpeg23-Jun-20202BMiłaczewska, AnnaGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPGEN-3393.2626408; Eh
thumbnail.jpeg23-Jun-20203Miłaczewska, AnnaGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPGEN-3393.6776097; Eh
thumbnail.jpeg23-Jun-20203_primMiłaczewska, AnnaGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPGEN-3393.6415607; Eh
thumbnail.jpeg23-Jun-20204Miłaczewska, AnnaGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPGEN-3393.6859534; Eh
thumbnail.jpeg23-Jun-20204_primMiłaczewska, AnnaGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPGEN-3393.7025235; Eh
thumbnail.jpeg23-Jun-20204BMiłaczewska, AnnaGaussian; 09; ES64L-G09RevE.01Single point StructureRB3LYPGEN-915.6783818; Eh
thumbnail.jpeg23-Jun-20205Miłaczewska, AnnaGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPGEN-992.6287522; Eh
thumbnail.jpeg23-Jun-20205_primMiłaczewska, AnnaGaussian; 09; ES64L-G09RevE.01Single point StructureRB3LYPGEN-916.1416881; Eh
thumbnail.jpeg23-Jun-20205BMiłaczewska, AnnaGaussian; 09; ES64L-G09RevE.01Single point StructureRB3LYPGEN-915.6736074; Eh
thumbnail.jpeg23-Jun-20206Miłaczewska, AnnaGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPGEN-992.6313176; Eh
thumbnail.jpeg23-Jun-20206_primMiłaczewska, AnnaGaussian; 09; ES64L-G09RevE.01Single point StructureRB3LYPGEN-916.121686; Eh
thumbnail.jpeg23-Jun-20206BMiłaczewska, AnnaGaussian; 09; ES64L-G09RevE.01Single point StructureRB3LYPGEN-915.6718812; Eh
thumbnail.jpeg23-Jun-20207BMiłaczewska, AnnaGaussian; 09; ES64L-G09RevE.01Single point StructureRB3LYPGEN-915.6700635; Eh
thumbnail.jpeg3-Oct-2019/ACET/OPTFREQ A1Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Geometry optimization MinimumRB3LYPcc-pVDZ-3757.18041472; Eh
thumbnail.jpeg3-Oct-2019/ACET/OPTFREQ A2Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Geometry optimization MinimumRB3LYPcc-pVDZ-2720.74715354; Eh
thumbnail.jpeg3-Oct-2019/ACET/OPTFREQ A3Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Geometry optimization MinimumRB3LYPcc-pVDZ-2798.09478919; Eh