1. Barcelona Supercomputing Center

Browsing by Subject ab initio thermodynamics

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Showing results 1 to 20 of 60  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg12-Oct-2022pt3o0_supported_HSE06Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-onlyGeometry optimizationDFT--1141.10025124; eV
thumbnail.jpeg12-Oct-2022pt3o0_supported_PW91Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-onlyGeometry optimizationDFT--792.90143509; eV
thumbnail.jpeg12-Oct-2022pt3o0_unsupported_PW91Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-onlyGeometry optimizationDFT--8.86149326; eV
thumbnail.jpeg12-Oct-2022pt3o1_supported_HSE06Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-onlyGeometry optimizationDFT--1151.16584251; eV
thumbnail.jpeg12-Oct-2022pt3o1_supported_PW91Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-onlyGeometry optimizationDFT--799.75483598; eV
thumbnail.jpeg12-Oct-2022pt3o1_unsupported_PW91Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-onlyGeometry optimizationDFT--15.62744369; eV
thumbnail.jpeg12-Oct-2022pt3o2_supported_HSE06Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-onlyGeometry optimizationDFT--1161.66978988; eV
thumbnail.jpeg12-Oct-2022pt3o2_supported_PW91Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-onlyGeometry optimizationDFT--807.00688707; eV
thumbnail.jpeg12-Oct-2022pt3o2_unsupported_PW91Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-onlyGeometry optimizationDFT--21.92393915; eV
thumbnail.jpeg12-Oct-2022pt3o3_supported_HSE06Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-onlyGeometry optimizationDFT--1170.41909863; eV
thumbnail.jpeg12-Oct-2022pt3o3_supported_PW91Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-onlyGeometry optimizationDFT--812.36139089; eV
thumbnail.jpeg12-Oct-2022pt3o3_unsupported_PW91Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-onlyGeometry optimizationDFT--29.08730148; eV
thumbnail.jpeg12-Oct-2022pt3o4_supported_HSE06Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-onlyGeometry optimizationDFT--1179.97716640; eV
thumbnail.jpeg12-Oct-2022pt3o4_supported_PW91Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-onlyGeometry optimizationDFT--818.30117961; eV
thumbnail.jpeg12-Oct-2022pt3o4_unsupported_PW91Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-onlyGeometry optimizationDFT--35.53803674; eV
thumbnail.jpeg12-Oct-2022pt3o5_supported_HSE06Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-onlyGeometry optimizationDFT--1189.39614889; eV
thumbnail.jpeg12-Oct-2022pt3o5_supported_PW91Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-onlyGeometry optimizationDFT--823.64679101; eV
thumbnail.jpeg12-Oct-2022pt3o5_unsupported_PW91Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-onlyGeometry optimizationDFT--40.72028487; eV
thumbnail.jpeg12-Oct-2022pt3o6_supported_HSE06Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-onlyGeometry optimizationDFT--1197.52771626; eV
thumbnail.jpeg12-Oct-2022pt3o6_supported_PW91Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-onlyGeometry optimizationDFT--828.76878722; eV
Showing results 1 to 20 of 60  next >