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 826 to 845 of 1385 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg17-Dec-2023propene_des_scan14Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexSingle pointDFT--300.64037984; eV
thumbnail.jpeg17-Dec-2023propene_des_scan15Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexSingle pointDFT--300.45543912; eV
thumbnail.jpeg17-Dec-2023propene_des_scan4Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexSingle pointDFT--301.64379481; eV
thumbnail.jpeg17-Dec-2023propene_des_scan5Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexSingle pointDFT--302.24591424; eV
thumbnail.jpeg17-Dec-2023propene_des_scan6Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexSingle pointDFT--302.47048449; eV
thumbnail.jpeg17-Dec-2023propene_des_scan7Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexSingle pointDFT--302.44866410; eV
thumbnail.jpeg17-Dec-2023propene_des_scan8Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexSingle pointDFT--302.27605719; eV
thumbnail.jpeg17-Dec-2023propene_des_scan9Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexSingle pointDFT--302.01753395; eV
thumbnail.jpeg17-Dec-2023propyneStrugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--309.63025767; eV
thumbnail.jpeg17-Dec-2023Pt111_propaneStrugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--310.20928322; eV
thumbnail.jpeg17-Dec-2023Pt111_propeneStrugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--302.47825822; eV
thumbnail.jpeg17-Dec-2023Pt111_surfaceStrugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--252.25820322; eV
thumbnail.jpeg22-Feb-2023PV14Masip, AlbertADF; 2019; 306Geometry optimizationPBE0 == Not Default ==TZ2P-23.23927949; Eh
thumbnail.jpeg22-Feb-2023PV14_(freq)Masip, AlbertADF; 2019; 306FrequenciesPBE0 == Not Default ==TZ2P-
thumbnail.jpeg27-May-2024PW9_Ti-Oallyl-OOH_HOSiSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPGENECP-
thumbnail.jpeg27-May-2024PW9_TiOO_OH-SiSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPGENECP-
thumbnail.jpeg27-May-2024PW9_TiOOHSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPGENECP-
thumbnail.jpeg27-May-2024PW9_TS-HSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPGENECP-
thumbnail.jpeg27-May-2024PW9_TS-OleSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPGENECP-
thumbnail.jpeg27-May-2024PW9_TS-OtransSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPGENECP-