1. Barcelona Supercomputing Center

Browsing by Subject Tautomerism

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Showing results 1 to 20 of 305  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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
thumbnail.jpeg9-Jan-2023/Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_23Ieritano, ChristianOrca; 5.0.1; RELEASEGeometry optimization-def2-TZVPP-1341.36173127; Eh
thumbnail.jpeg9-Jan-2023/Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_26Ieritano, ChristianOrca; 5.0.1; RELEASEGeometry optimization Minimum-def2-TZVPP-1341.36532604; Eh
thumbnail.jpeg9-Jan-2023/Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_29Ieritano, ChristianOrca; 5.0.1; RELEASEGeometry optimization Minimum-def2-TZVPP-1341.36787293; Eh
thumbnail.jpeg9-Jan-2023/Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_3Ieritano, ChristianOrca; 5.0.1; RELEASEGeometry optimization Minimum-def2-TZVPP-1341.35800186; Eh
thumbnail.jpeg9-Jan-2023/Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_30Ieritano, ChristianOrca; 5.0.1; RELEASEGeometry optimization Minimum-def2-TZVPP-1341.35780080; Eh
thumbnail.jpeg9-Jan-2023/Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_31Ieritano, ChristianOrca; 5.0.1; RELEASEGeometry optimization Minimum-def2-TZVPP-1341.36266537; Eh
thumbnail.jpeg9-Jan-2023/Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_33Ieritano, ChristianOrca; 5.0.1; RELEASEGeometry optimization Minimum-def2-TZVPP-1341.35768955; Eh
thumbnail.jpeg9-Jan-2023/Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_35Ieritano, ChristianOrca; 5.0.1; RELEASEGeometry optimization Minimum-def2-TZVPP-1341.35397843; Eh
thumbnail.jpeg9-Jan-2023/Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_38Ieritano, ChristianOrca; 5.0.1; RELEASEGeometry optimization Minimum-def2-TZVPP-1341.34827489; Eh
thumbnail.jpeg9-Jan-2023/Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_42Ieritano, ChristianOrca; 5.0.1; RELEASEGeometry optimization Minimum-def2-TZVPP-1341.36393773; Eh
thumbnail.jpeg9-Jan-2023/Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_43Ieritano, ChristianOrca; 5.0.1; RELEASEGeometry optimization Minimum-def2-TZVPP-1341.35173595; Eh
thumbnail.jpeg9-Jan-2023/Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_44Ieritano, ChristianOrca; 5.0.1; RELEASEGeometry optimization Minimum-def2-TZVPP-1341.36702066; Eh
thumbnail.jpeg9-Jan-2023/Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_45Ieritano, ChristianOrca; 5.0.1; RELEASEGeometry optimization Minimum-def2-TZVPP-1341.35996827; Eh
Showing results 1 to 20 of 305  next >