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Showing results 192980 to 192999 of 194464 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg8-Jun-2020e_B3LYPChamkin, AleksandrGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRB3LYPDEF2TZVPP DEF2TZVPP/FIT-2179.37060999; Eh
thumbnail.jpeg8-Jun-2020e_M06-LChamkin, AleksandrGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRM06LDEF2TZVPP DEF2TZVPP/FIT-2179.29908409; Eh
thumbnail.jpeg10-Aug-2020Eo-Ru2_N-AlCo3-ls-pcmbbCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7508.26945532; Eh
thumbnail.jpeg10-Aug-2020Eo-Ru3_N-AlCo3-ls-pcmbbCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7508.13669631; Eh
thumbnail.jpeg10-Aug-2020Eooh_Ru2_N-Al-b3lyp-ls-pcmbbCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7584.04366763; Eh
thumbnail.jpeg10-Aug-2020Eooh_Ru_N-Al-b3lyp-ls-pcmbbCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) 6-31G(D,P) GEN-7583.92150041; Eh
thumbnail.jpeg24-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.jpeg8-Jun-2020f_B3LYPChamkin, AleksandrGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRB3LYPDEF2TZVPP DEF2TZVPP/FIT-1727.19661821; Eh
thumbnail.jpeg8-Jun-2020f_M06-LChamkin, AleksandrGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRM06LDEF2TZVPP DEF2TZVPP/FIT-1727.07996521; Eh
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