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Showing results 1 to 20 of 338  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg24-Oct-20231oxy,_dir_Ag20_GCN_1_5Bruix, Albertvasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-onlyGeometry optimizationDFT--45.89290534; eV
thumbnail.jpeg24-Oct-20231oxy,_dir_Ag20_GCN_1_73Bruix, Albertvasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-onlyGeometry optimizationDFT--47.53294686; eV
thumbnail.jpeg24-Oct-20231oxy,_dir_Ag20_GCN_2_0Bruix, Albertvasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-onlyGeometry optimizationDFT--47.44897517; eV
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-2023edge,_dir_Ag140_12_oxy_continumBruix, Albertvasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-onlyGeometry optimizationDFT--414.53588935; eV
thumbnail.jpeg24-Oct-2023edge,_dir_Ag140_18oxy_4edgesBruix, Albertvasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-onlyGeometry optimizationDFT--448.72147400; eV
thumbnail.jpeg24-Oct-2023edge,_dir_Ag140_30oxy_8edgesBruix, Albertvasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-onlyGeometry optimizationDFT--517.32607540; eV
thumbnail.jpeg24-Oct-2023edge,_dir_Ag140_42oxy_12edgesBruix, Albertvasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-onlyGeometry optimizationDFT--583.62211947; eV
thumbnail.jpeg9-Jan-2023/Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_11Ieritano, ChristianOrca; 5.0.1; RELEASEGeometry optimization Minimum-def2-TZVPP-1341.35157690; Eh
thumbnail.jpeg9-Jan-2023/Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_12Ieritano, ChristianOrca; 5.0.1; RELEASEGeometry optimization Minimum-def2-TZVPP-1341.36530618; Eh
thumbnail.jpeg9-Jan-2023/Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_13Ieritano, ChristianOrca; 5.0.1; RELEASEGeometry optimization Minimum-def2-TZVPP-1341.36580158; Eh
thumbnail.jpeg9-Jan-2023/Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_17Ieritano, ChristianOrca; 5.0.1; RELEASEGeometry optimization Minimum-def2-TZVPP-1341.36076101; Eh
thumbnail.jpeg9-Jan-2023/Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_18Ieritano, ChristianOrca; 5.0.1; RELEASEGeometry optimization Minimum-def2-TZVPP-1341.36236134; Eh
thumbnail.jpeg9-Jan-2023/Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_19Ieritano, ChristianOrca; 5.0.1; RELEASEGeometry optimization Minimum-def2-TZVPP-1341.35334951; Eh
thumbnail.jpeg9-Jan-2023/Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_22Ieritano, ChristianOrca; 5.0.1; RELEASEGeometry optimization Minimum-def2-TZVPP-1341.35423696; Eh
Showing results 1 to 20 of 338  next >