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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Aug-2017/Solvated_Calculations G_diss_charge_0Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexN/A---548.39216528; eV
thumbnail.jpeg29-Aug-2017/MoO3-x(010)_catalyst/Dehydration MoO3_vac-G_diss_opt2Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---1215.78885519; eV
thumbnail.jpeg29-Aug-2017/Solvated_Calculations G_diss_charge_-2Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:47:22) gamma-onlyN/A---551.12843802; eV
thumbnail.jpeg29-Aug-2017/MoO3-x(010)_catalyst/Dehydration MoO3_-dehydrated_GRellán, Marcosvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---1215.20705191; eV
thumbnail.jpeg29-Aug-2017/Solvated_Calculations TS_diss_charge_-2_Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complexN/A---550.11287533; eV
thumbnail.jpeg29-Aug-2017/Solvated_Calculations G_diss_charge_-3Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:47:22) gamma-onlyN/A---554.40809441; eV
thumbnail.jpeg29-Aug-2017/Solvated_Calculations M_diss_charge_0Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:47:22) gamma-onlyN/A---548.32066683; eV
thumbnail.jpeg29-Aug-2017/Solvated_Calculations M_diss_charge_-3Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:47:22) gamma-onlyN/A---554.33788810; eV
thumbnail.jpeg29-Aug-2017/Solvated_Calculations M_diss_charge_-1Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:47:22) gamma-onlyN/A---549.68551623; eV
thumbnail.jpeg29-Aug-2017/MoO3-x(010)_catalyst/Dehydration MoO3_vac_TS-dehydrationRellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimization---1214.62131812; eV
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