1. Barcelona Supercomputing Center

Browsing by Title

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:  
Showing results 193843 to 193862 of 317914 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Oct-20234f_valence,_2_te,_label_16Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-onlyGeometry optimizationDFT--701.35920107; eV
thumbnail.jpeg23-Oct-20234f_valence,_3_te,_label_122Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-onlyGeometry optimizationDFT--701.34639468; eV
thumbnail.jpeg23-Oct-20234f_valence,_3_te,_label_123Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-onlyGeometry optimizationDFT--701.33363164; eV
thumbnail.jpeg23-Oct-20234f_valence,_3_te,_label_125Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-onlyGeometry optimizationDFT--701.47259087; eV
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
Showing results 193843 to 193862 of 317914 < previous   next >