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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg10-Feb-2020CO_on_Au_111Chuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--130.48509690; eV
thumbnail.jpeg27-Apr-2020CO_on_Au_of_AuIsland_Chuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-onlyGeometry optimizationDFT--551.63635094; eV
thumbnail.jpeg10-Feb-2020CO_on_Au_of_PbOdAu3p_111Chuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--153.45586043; eV
thumbnail.jpeg27-Apr-2020CO_on_O_of_AuIslandChuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-onlyGeometry optimizationDFT--575.05656084; eV
thumbnail.jpeg10-Feb-2020CO_on_O_of_PbOdAu3p_111Chuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--153.45913211; eV
thumbnail.jpeg10-Feb-2020CO_on_Pb111-OChuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--154.08239586; eV
thumbnail.jpeg10-Feb-2020CO_on_Pb111-OdChuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--154.02608962; eV
thumbnail.jpeg10-Feb-2020CO_on_Pb2Au_100Chuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--143.55947537; eV
thumbnail.jpeg10-Feb-2020CO_on_Pb_111Chuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--147.78954059; eV
thumbnail.jpeg27-Apr-2020CO_on_Pb_of_AuIslandChuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-onlyGeometry optimizationDFT--575.90913845; eV
thumbnail.jpeg10-Feb-2020CO_on_Pb_of_PbOdAu3p_111Chuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--153.42004607; eV
thumbnail.jpeg10-Feb-2020CO_on_PbAu2_111Chuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--177.27219945; eV
thumbnail.jpeg10-Feb-2020CO_on_PbOAu3p_111Chuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--153.46001722; eV
thumbnail.jpeg2-Oct-2023/CoCrO4 CoCrO4_defectBenzidi, Hindvasp; 5.3.3; 18Dez12 (build Mar 13 2019 16:05:56) complexGeometry optimizationDFT--138.74095479; eV
thumbnail.jpeg2-Oct-2023/CoCrO4 CoCrO4_surfBenzidi, Hindvasp; 5.3.3; 18Dez12 (build Mar 13 2019 16:05:56) complexGeometry optimizationDFT--
thumbnail.jpeg17-Jul-2019CODMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G** GEN-312.015145030; Eh
thumbnail.jpeg24-Jan-2019codFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-312.143059; Eh
Login required30-Aug-2019CODMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-311G** GEN-312.135586030; Eh
thumbnail.jpeg18-Nov-2019COFbpy-A-isomer-1aOrtuño, Manuelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complexGeometry optimizationDFT--1569.44013880; eV
thumbnail.jpeg18-Nov-2019COFbpy-A-isomer-1bOrtuño, Manuelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complexGeometry optimizationDFT--1570.44066314; eV