Browsing by Subject Ab initio calculations

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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.jpeg2-Jun-2022Au31_CeO2_state1Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-onlyGeometry optimizationDFT--1260.73367609; eV
thumbnail.jpeg2-Jun-2022Au31_CeO2_state2Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-onlyGeometry optimizationDFT--1261.52613146; eV
thumbnail.jpeg2-Jun-2022Au31_CeO2_state3Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-onlyGeometry optimizationDFT--1261.77537755; eV
thumbnail.jpeg2-Jun-2022Au31_CeO2_state4Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-onlyGeometry optimizationDFT--1261.77324734; eV
thumbnail.jpeg2-Jun-2022Au31_CeO2_state5Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-onlyGeometry optimizationDFT--1262.07057885; eV
thumbnail.jpeg2-Jun-2022Au31_CeO2_state6Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-onlyGeometry optimizationDFT--1261.81354913; eV
thumbnail.jpeg2-Jun-2022Au31_CeO2_state7Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-onlyGeometry optimizationDFT--1261.79336781; eV
thumbnail.jpeg2-Jun-2022Au31_CeO2_state8Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-onlyGeometry optimizationDFT--1261.83686225; eV
thumbnail.jpeg2-Jun-2022Au31_CeO2_state9Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-onlyGeometry optimizationDFT--1261.75165532; eV
thumbnail.jpeg2-Jun-2022Au31_CeOx_state1aBruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-onlyGeometry optimizationDFT--1254.47770245; eV
thumbnail.jpeg2-Jun-2022Au31_CeOx_state2aBruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-onlyGeometry optimizationDFT--1252.36583549; eV
thumbnail.jpeg2-Jun-2022Au31_CeOx_state2bBruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 17 2020 00:00:03) gamma-onlyGeometry optimizationDFT--1253.85563553; eV
thumbnail.jpeg2-Jun-2022Au31_CeOx_state2cBruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 17 2020 00:00:03) gamma-onlyGeometry optimizationDFT--1254.04604766; eV
thumbnail.jpeg2-Jun-2022Au31_CeOx_state2dBruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 17 2020 00:00:03) gamma-onlyGeometry optimizationDFT--1253.88868874; eV
thumbnail.jpeg2-Jun-2022Au31_CeOx_state3aBruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-onlyGeometry optimizationDFT--1254.15460120; eV
thumbnail.jpeg2-Jun-2022Au31_CeOx_state4aBruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-onlyGeometry optimizationDFT--1254.31221603; eV
thumbnail.jpeg2-Jun-2022Au31_CeOx_state5aBruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-onlyGeometry optimizationDFT--1252.86480690; eV
thumbnail.jpeg2-Jun-2022Au31_CeOx_state5bBruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 17 2020 00:00:03) gamma-onlyGeometry optimizationDFT--1254.41641332; eV
thumbnail.jpeg2-Jun-2022Au31_CeOx_state5cBruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 17 2020 00:00:03) gamma-onlyGeometry optimizationDFT--1254.29980972; eV