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Showing results 192693 to 192712 of 193707 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required24-Jun-2019EthanolArtus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRM066-31+G** GEN-154.952432732; Eh
Login required18-Sep-2018EuOCl(101)_2x3x1Scharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationPBE+U--858.21432292; eV
Login required18-Sep-2018EuOCl(102)_1x3x1Scharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationPBE+U--572.32574999; eV
Login required18-Sep-2018EuOCl(110)_2x2x1Scharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationPBE+U--555.84757662; eV
Login required19-Mar-2018EuOCl_101_surfaceScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimization---136.11993748; eV
Login required19-Mar-2018EuOCl_102_surfaceScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimization---185.63870413; eV
Login required19-Mar-2018EuOCl_102_surface_from_EuOBr_102Scharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimization---168.19535264; eV
Login required19-Mar-2018EuOCl_110_surfaceScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimization---140.07908347; eV
Login required19-Mar-2018EuOCl_bulk_DFTU_4_5Scharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Jun 03 2014 15:06:09) complexGeometry optimization---48.74261375; eV
thumbnail.jpeg12-Jun-2017Facet-Pt364_HCl119Almora, Neyvisvasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimization---2685.97033515; eV
Login required3-May-2019Fe-13-2VACCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-2420.02127808; Eh
Login required3-May-2019Fe-13-OCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-2495.16849022; Eh
Login required3-May-2019Fe-13-OHCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-2495.80056456; Eh
Login required3-May-2019Fe-13-OHCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-2495.82031738; Eh
Login required3-May-2019Fe-13-OH-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureRTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-2495.79109798; Eh
Login required3-May-2019Fe-13-OOHCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-2570.95726210; Eh
Login required3-May-2019Fe-14-O4Craig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1116.88009582; Eh
Login required3-May-2019Fe-14-O5Craig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1116.64064720; Eh
Login required3-May-2019Fe-14-OHCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1117.52081891; Eh
Login required3-May-2019Fe-14-OH-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1117.52081891; Eh