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Showing results 15349 to 15368 of 18373 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg30-Aug-2018VBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUBP866-31g(d); sdd-1114.53305168; Eh
thumbnail.jpeg22-Dec-2017vac-O3c_2xMo(V)_2x2Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---472.10047402; eV
thumbnail.jpeg22-Dec-2017vac-O3c_2xMo(V)_3x2Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimization---713.15948222; eV
thumbnail.jpeg22-Dec-2017vac-O3c_2xMo(V)_3x3Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---1074.17185800; eV
thumbnail.jpeg22-Dec-2017vac-O3c_2xMo5_2x3Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimization---713.10642456; eV
thumbnail.jpeg22-Dec-2017Vac-Ot_2xMo(V)-DOSRellán, Marcosvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexSingle point---1072.95355319; eV
thumbnail.jpeg22-Dec-2017vac-Ot_2xMo(V)_2x2Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---473.99689699; eV
thumbnail.jpeg22-Dec-2017vac-Ot_2xMo(V)_2x3Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimization---713.10642456; eV
thumbnail.jpeg22-Dec-2017vac-Ot_2xMo(V)_3x2Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimization---714.88948272; eV
thumbnail.jpeg22-Dec-2017vac-Ot_2xMo(V)_3x3Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimization---1076.11357370; eV
thumbnail.jpeg22-Dec-2017vac-Ot_Mo(IV)-DOSRellán, Marcosvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexSingle point---1072.94702637; eV
thumbnail.jpeg22-Dec-2017vac-Ot_Mo(IV)_2x2Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---473.86434179; eV
thumbnail.jpeg22-Dec-2017vac-Ot_Mo(IV)_2x3Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimization---714.72155856; eV
thumbnail.jpeg22-Dec-2017vac-Ot_Mo(IV)_3x2Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimization---714.70217391; eV
thumbnail.jpeg22-Dec-2017vac-Ot_Mo(IV)_3x3Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimization---1075.89268020; eV
thumbnail.jpeg22-Jun-2018/Vacancy_formation 2OHt_MoO3_xRellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimizationPBE+U--1083.41291684; eV
thumbnail.jpeg22-Jun-2018/Vacancy_formation 2OHtt_MoO3Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimizationPBE+U--1091.27880682; eV
thumbnail.jpeg22-Jun-2018/Vacancy_formation clean_surfRellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimizationPBE+U--1083.65661917; eV
thumbnail.jpeg22-Jun-2018/Vacancy_formation H2Ot_MoO3Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimizationPBE+U--1091.63890549; eV
thumbnail.jpeg22-Jun-2018/Vacancy_formation OHt_OHb_MoO3Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimizationPBE+U--1091.38336400; eV