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Showing results 193861 to 193880 of 317984 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Oct-20234f_valence,_3_te,_label_126Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-onlyGeometry optimizationDFT--701.37269777; eV
thumbnail.jpeg23-Oct-20234f_valence,_3_te,_label_133Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-onlyGeometry optimizationDFT--701.31606258; eV
thumbnail.jpeg23-Oct-20234f_valence,_3_te,_label_134Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-onlyGeometry optimizationDFT--701.24767030; eV
thumbnail.jpeg23-Oct-20234f_valence,_3_te,_label_135Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-onlyGeometry optimizationDFT--701.44477388; eV
thumbnail.jpeg23-Oct-20234f_valence,_3_te,_label_136Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-onlyGeometry optimizationDFT--701.33288857; eV
thumbnail.jpeg23-Oct-20234f_valence,_3_te,_label_145Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-onlyGeometry optimizationDFT--701.45796249; eV
thumbnail.jpeg23-Oct-20234f_valence,_3_te,_label_146Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-onlyGeometry optimizationDFT--701.24715736; eV
thumbnail.jpeg23-Oct-20234f_valence,_3_te,_label_156Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-onlyGeometry optimizationDFT--701.46505662; eV
thumbnail.jpeg23-Oct-20234f_valence,_3_te,_label_166Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-onlyGeometry optimizationDFT--701.30549973; eV
Login required26-Mar-20244Fevon Wolff, NiklasGaussian; 16; AM64L-G16RevC.01Geometry optimization MinimumRB97DDEF2TZVP DEF2TZVP/W06-14823.9320639; Eh
thumbnail.jpeg5-May-2020/4Fe/E_h2o_h2o_ii Fe-4-water-HSbbCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1118.14993449; Eh
thumbnail.jpeg5-May-2020/4Fe/E_h2o_h2o_ii Fe-4-water-HSbb-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1118.14993449; Eh
thumbnail.jpeg5-May-2020/4Fe/E_h2o_h2o_iii Fe-4-water-III-HS-restartCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1117.96101965; Eh
thumbnail.jpeg5-May-2020/4Fe/E_o_h2o_iv tpssh-Fe-21-O4-LSbCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1116.88009582; Eh
thumbnail.jpeg5-May-2020/4Fe/E_o_h2o_v tpssh-Fe-21-O5-LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1116.64064720; Eh
thumbnail.jpeg5-May-2020/4Fe/E_o_oh_v Fe-4-O-concertedCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1116.22278240; Eh
thumbnail.jpeg5-May-2020/4Fe/E_oh_h2o_iii tpssh-Fe-21-OH-LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1117.52081891; Eh
thumbnail.jpeg5-May-2020/4Fe/E_oh_h2o_iii tpssh-Fe-21-OH-LS-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1117.52081891; Eh
thumbnail.jpeg5-May-2020/4Fe/E_oh_h2o_iv Fe-4-OH-IV-LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1117.30651534; Eh
thumbnail.jpeg5-May-2020/4Fe/Eoh_oh Fe4-OHOH-LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1116.87294131; Eh
Showing results 193861 to 193880 of 317984 < previous   next >