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Showing results 21 to 40 of 482 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg24-Oct-20231oxy,_dir_Ag20_GCN_2_05Bruix, Albertvasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-onlyGeometry optimizationDFT--47.44927904; eV
thumbnail.jpeg24-Oct-20231oxy,_dir_Ag20_GCN_2_67Bruix, Albertvasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-onlyGeometry optimizationDFT--47.67639562; eV
thumbnail.jpeg24-Oct-20231oxy,_dir_Ag20_GCN_2_73Bruix, Albertvasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-onlyGeometry optimizationDFT--46.60177120; eV
thumbnail.jpeg24-Oct-20231oxy,_dir_Ag20_GCN_3_14Bruix, Albertvasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-onlyGeometry optimizationDFT--47.83606396; eV
thumbnail.jpeg24-Oct-20231oxy,_dir_Ag20_GCN_3_67Bruix, Albertvasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-onlyGeometry optimizationDFT--47.83518509; eV
thumbnail.jpeg24-Oct-20231oxy,_dir_Ag20_GCN_5_25Bruix, Albertvasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-onlyGeometry optimizationDFT--47.83651983; eV
thumbnail.jpeg24-Oct-20232oxy,_dir_Ag140_2oxy_4fold_comb2Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--357.57381740; eV
thumbnail.jpeg24-Oct-20232oxy,_dir_Ag140_2oxy_foldBruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--357.50350206; eV
thumbnail.jpeg24-Oct-20233oxy,_dir_Ag140_3oxy_4fold_closeBruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--363.52908468; eV
thumbnail.jpeg24-Oct-20233oxy,_dir_Ag140_3oxy_4fold_inlineBruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--363.41503212; eV
thumbnail.jpeg23-Oct-20234f_core,_1_te,_label_1Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-onlyGeometry optimizationDFT--700.45967904; eV
thumbnail.jpeg23-Oct-20234f_core,_1_te,_label_2Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-onlyGeometry optimizationDFT--700.41210724; eV
thumbnail.jpeg23-Oct-20234f_core,_1_te,_label_3Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-onlyGeometry optimizationDFT--700.39770856; eV
thumbnail.jpeg23-Oct-20234f_core,_1_te,_label_4Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-onlyGeometry optimizationDFT--700.42832396; eV
thumbnail.jpeg23-Oct-20234f_core,_1_te,_label_5Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-onlyGeometry optimizationDFT--700.56915252; eV
thumbnail.jpeg23-Oct-20234f_core,_1_te,_label_6Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-onlyGeometry optimizationDFT--700.45298642; eV
thumbnail.jpeg23-Oct-20234f_core,_1_te,_label_7Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-onlyGeometry optimizationDFT--700.17482111; eV
thumbnail.jpeg23-Oct-20234f_core,_2_te,_label_12Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-onlyGeometry optimizationDFT--699.89086244; eV
thumbnail.jpeg23-Oct-20234f_core,_2_te,_label_13Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-onlyGeometry optimizationDFT--699.86004395; eV
thumbnail.jpeg23-Oct-20234f_core,_2_te,_label_14Bruix, Albertvasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-onlyGeometry optimizationDFT--699.86572130; eV
Showing results 21 to 40 of 482 < previous   next >