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Showing results 192855 to 192874 of 319720 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg12-Aug-2023/1t 2t_exoGuo, WentaoGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM062X6-31G(D)-1615.21827413; Eh
Login required21-Apr-20241tripletvon Wolff, NiklasGaussian; 16; AM64L-G16RevC.01Geometry optimization MinimumUM06LDEF2SVP DEF2SVP/W06-1862.13349718; Eh
Login required21-Apr-20241triplet_SPvon Wolff, NiklasOrca; 4.2.1; RELEASESingle pointRKSdef2-TZVPP; def2-tzvpp/c-1863.00224420; Eh
thumbnail.jpeg16-Mar-20211tsI_cS_SVPSchön, FlorianGaussian; 16; ES64L-G16RevC.01Single point StructureRTPSShDEF2SVP-
thumbnail.jpeg11-Nov-20231VOinalpha-MoO3Guan, Xiaoxivasp; 5.4.1; 24Jun15 (build Jan 12 2019 23:03:14) complexGeometry optimizationDFT--1910.37741074; eV
thumbnail.jpeg11-Nov-20231VOinO_-MoO3Guan, Xiaoxivasp; 5.4.1; 24Jun15 (build Apr 25 2018 13:21:07) complexGeometry optimizationDFT--1908.78225870; eV
thumbnail.jpeg11-Nov-20231VOinO_-MoO3_2Guan, Xiaoxivasp; 5.4.1; 24Jun15 (build Apr 25 2018 13:21:07) complexGeometry optimizationDFT--1908.25985812; eV
thumbnail.jpeg10-Nov-20222Liu, LinGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPGENECP-912.350058418; Eh
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-20222Solé-Daura, AlbertGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) GENECP-1832.06883329; Eh
thumbnail.jpeg7-Dec-20212Laconsay, CroixGaussian; 09; AM64L-G09RevD.01Single point StructureRM062X6-311+G(D,P)-
thumbnail.jpeg30-Apr-20242Wang-Yeuk, KongGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRM062X6-311G(D,P)-920.322069063; Eh
thumbnail.jpeg9-Jan-20242Kiriakidi, SofiaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYPGEN-363.8378393; Eh
thumbnail.jpeg9-Jan-20242Kiriakidi, SofiaGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPGEN-363.851253208; Eh
Login required23-Jan-20242Kojasoy, VolgaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM062X6-31+G(D,P)-989.014124461; Eh
Login required3-Feb-20242Barroso, JorgeGaussian; 16; EM64L-G16RevA.03Geometry optimization TSRTPSSTPSSDEF2SVP-2641.09638567; Eh
Login required26-Mar-20242von Wolff, NiklasGaussian; 16; AM64L-G16RevC.01Geometry optimization MinimumRB97DDEF2TZVP DEF2TZVP/W06-12609.4621786; Eh
Login required21-Apr-20242von Wolff, NiklasGaussian; 16; AM64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP DEF2SVP/W06-1980.98900423; Eh
thumbnail.jpeg26-Sep-2023(2,0,1)_2Mates Torres, Ericvasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-onlyGeometry optimizationDFT--942.03042972; eV
thumbnail.jpeg26-Sep-2023(2,0,1)_3Mates Torres, Ericvasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-onlyN/ADFT--943.48473298; eV
Showing results 192855 to 192874 of 319720 < previous   next >