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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg10-Jul-2017H3AsMo12O40-OtHRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---407.15846824; eV
thumbnail.jpeg10-Jul-2017Dawson-G_dissRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---773.52467024; eV
thumbnail.jpeg10-Jul-2017Keggin-M_dissRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---546.09781304; eV
thumbnail.jpeg10-Jul-2017MoO3-G_dissRellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimization---1221.80930206; eV
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Gaussian_Benchmark TSepim-PBE_TZPRellán, MarcosGaussian; 09; EM64L-G09RevD.01Single point StructureRPBEPBE6-311G*-51756.6070112; Eh
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Explicit_water Gdiss_H2O-op2Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---560.84205795; eV
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Opening_ring Gcyc-dissRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---546.38603948; 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 G_diss_charge_0Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complexN/A---548.39216528; eV
thumbnail.jpeg10-Jul-2017H3PMo12O40-ObHRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---412.56370078; eV
Results 31-40 of 583 (Search time: 0.001 seconds).