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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required1-Mar-20220-0Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-onlyGeometry optimizationDFT--871.97250962; eV
Login required1-Mar-20220-0Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-onlyGeometry optimizationDFT--856.95150757; eV
Login required1-Mar-20220-28Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-onlyGeometry optimizationDFT--857.13089921; eV
Login required1-Mar-20220-29Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-onlyGeometry optimizationDFT--857.13362929; eV
Login required1-Mar-20220-30Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-onlyGeometry optimizationDFT--872.30385001; eV
Login required1-Mar-20220-30Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-onlyGeometry optimizationDFT--857.06682962; eV
Login required1-Mar-20220-31Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-onlyGeometry optimizationDFT--872.70648214; eV
Login required1-Mar-20220-31Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-onlyGeometry optimizationDFT--857.05317708; eV
Login required1-Mar-20220-32Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-onlyGeometry optimizationDFT--857.05455732; eV
Login required1-Mar-20220-33Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-onlyGeometry optimizationDFT--856.98988748; eV
Login required1-Mar-20220-33Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-onlyGeometry optimizationDFT--872.42239648; eV
Login required1-Mar-20220-34Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-onlyGeometry optimizationDFT--857.13005617; eV
Login required1-Mar-20220-34Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-onlyGeometry optimizationDFT--873.01245135; eV
Login required1-Mar-20220-35Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-onlyGeometry optimizationDFT--857.13251323; eV
Login required1-Mar-20220-36Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-onlyGeometry optimizationDFT--872.47811637; eV
Login required1-Mar-20220-36Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-onlyGeometry optimizationDFT--856.99243255; eV
16-Jul-20200-Supporting-VideosDattila, Federico--------
thumbnail.jpeg28-Apr-202300_Int1_NiSciortino, GiuseppeGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYP6-31G(D,P) SDD GEN-3200.75492642; Eh
thumbnail.jpeg15-Mar-2021/011_vacancies 10Nikačević, Pavlevasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1037.73425688; eV
thumbnail.jpeg15-Mar-2021/011_vacancies 11Nikačević, Pavlevasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1037.79255967; eV
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