Browsing by Author Craig, Michael

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-May-2020/1Co/E_h2o_h2o_ii 1Co_H2O-HS-axialCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1064.73977022; Eh
thumbnail.jpeg5-May-2020/1Co/E_h2o_h2o_iii 1Co_H2O-III-LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1064.56646958; Eh
thumbnail.jpeg5-May-2020/1Co/E_h2o_o_iv/HS 1Co_O-HS-axialCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1063.40626300; Eh
thumbnail.jpeg5-May-2020/1Co/E_h2o_o_iv/LS 1Co_O-LS-axialCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1063.44169304; Eh
thumbnail.jpeg5-May-2020/1Co/E_h2o_oh_iii/LS 1Co_OH-LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1064.11459550; Eh
thumbnail.jpeg5-May-2020/1Co/E_h2o_oh_iv/LS 1CoIV_OH-LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1063.88900916; Eh
thumbnail.jpeg5-May-2020/1Co/E_o_h2o_iv 1Co_h2o_o-IV-LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1063.44703128; Eh
thumbnail.jpeg5-May-2020/1Co/E_o_h2o_v 1Co_h2o_o-V-LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1063.22272272; Eh
thumbnail.jpeg5-May-2020/1Co/E_o_oh_v/HS 1Co_OHO-HS-axialCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1062.75742351; Eh
thumbnail.jpeg5-May-2020/1Co/E_o_oh_v/LS 1Co_OHO-LS-axialCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1062.78637319; Eh
thumbnail.jpeg5-May-2020/1Co/E_oh_h2o_iii 1Co_h2o_oh_III-LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1064.11472477; Eh
thumbnail.jpeg5-May-2020/1Co/E_oh_h2o_iv 1Co_h2o_oh_IV-LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1063.88586208; Eh
thumbnail.jpeg5-May-2020/1Co/E_oh_o_v/HS 1Co_concerted-axial_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1062.75504466; Eh
thumbnail.jpeg5-May-2020/1Co/E_oh_o_v/LS 1Co_concerted-axial_LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1062.79292081; Eh
thumbnail.jpeg5-May-2020/1Co/Eoh_oh/HS 1Co_OHOH-HS-axialCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point Structure-LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D)-1063.41044813; Eh
thumbnail.jpeg5-May-2020/1Co/Eoh_oh/LS 1Co_OHOH-LS-axialCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point Structure-LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D)-1063.45042712; Eh
thumbnail.jpeg5-May-2020/1Fe/E_h2o_h2o_II/HS 1Fe_H2O-HS-axialCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1043.11552752; Eh
thumbnail.jpeg5-May-2020/1Fe/E_h2o_h2o_II/LS 1Fe_H2O-LS-axialCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1043.09612491; Eh
thumbnail.jpeg5-May-2020/1Fe/E_h2o_h2o_III 1Fe_H2O_III-HS-axialCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1042.93492492; Eh
thumbnail.jpeg5-May-2020/1Fe/E_h2o_o_iv/HS 1Fe_O-HS-axialCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1041.83795399; Eh