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Showing results 193324 to 193343 of 317914 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required8-Jun-2022/2x2 2x2-2L_ABMu, MantingGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRwB97XD6-31G(D) 6-31G(D,P) GEN-1231.16760277; Eh
Login required6-Nov-20232Zn-CeO2Wu, Tiantianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complexGeometry optimizationDFT--434.42141085; eV
Login required6-Nov-20232Zn-CeO2_other_unstable_configuration_1Wu, Tiantianvasp; 6.3.0; 20Jan22 (build Nov 15 2022 14:22:01) complexN/ADFT--424.95148192; eV
Login required6-Nov-20232Zn-CeO2_other_unstable_configuration_2Wu, Tiantianvasp; 6.3.0; 20Jan22 (build Nov 15 2022 14:22:01) complexN/ADFT--423.91714748; eV
Login required6-Nov-20232Zn-CeO2_other_unstable_configuration_3Wu, Tiantianvasp; 6.3.0; 20Jan22 (build Nov 15 2022 14:22:01) complexN/ADFT--424.91238373; eV
Login required6-Nov-20232Zn-CeO2_other_unstable_configuration_4Wu, Tiantianvasp; 6.3.0; 20Jan22 (build Nov 15 2022 14:22:01) complexN/ADFT--424.79288276; eV
Login required6-Nov-20232Zn-CeO2_other_unstable_configuration_5Wu, Tiantianvasp; 6.3.0; 20Jan22 (build Nov 15 2022 14:22:01) complexN/ADFT--424.05851172; eV
thumbnail.jpeg10-Nov-20223Liu, LinGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPGENECP-1222.09902060; Eh
thumbnail.jpeg18-Mar-20223Solé-Daura, AlbertGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XDLANL2DZ 6-31G(D,P) GENECP-1371.83549715; Eh
thumbnail.jpeg7-Dec-20213Laconsay, CroixGaussian; 09; AM64L-G09RevD.01Single point StructureRM062X6-311+G(D,P)-
Login required23-Jan-20243Kojasoy, VolgaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM062X6-31+G(D,P)-1106.89932704; Eh
thumbnail.jpeg9-Jan-20243Kiriakidi, SofiaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYPGEN-1471.5790158; Eh
thumbnail.jpeg9-Jan-20243Kiriakidi, SofiaGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-31+G(D,P) GEN-1471.6172483; Eh
Login required3-Feb-20243Barroso, JorgeGaussian; 16; EM64L-G16RevA.03Geometry optimization TSRTPSSTPSSDEF2SVP-2641.08616173; Eh
thumbnail.jpeg26-Sep-2023(3,0,1)_3Mates Torres, Ericvasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-onlyGeometry optimizationDFT--1315.38069041; eV
thumbnail.jpeg26-Sep-2023(3,1,0)_1Mates Torres, Ericvasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-onlyGeometry optimizationDFT--1323.30802086; eV
thumbnail.jpeg26-Sep-2023(3,1,2)_1Mates Torres, Ericvasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-onlyGeometry optimizationDFT--1324.23542066; eV
thumbnail.jpeg26-Sep-2023(3,2,0)_1Mates Torres, Ericvasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-onlyGeometry optimizationDFT--1320.05266896; eV
thumbnail.jpeg26-Sep-2023(3,2,3)_1Mates Torres, Ericvasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-onlyGeometry optimizationDFT--1315.07703400; eV
thumbnail.jpeg26-Sep-2023(3,3,1)_1Mates Torres, Ericvasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-onlyGeometry optimizationDFT--1220.72392887; eV
Showing results 193324 to 193343 of 317914 < previous   next >