1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DFT Humulone_Enol_Neutral_13Ieritano, ChristianOrca; 5.0.1; RELEASEGeometry optimization Minimum-def2-TZVPP-1194.54479386; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DFT Humulone_cisKeto_Neutral_Iso1_93Ieritano, ChristianOrca; 5.0.1; RELEASEGeometry optimization Minimum-def2-TZVPP-1194.53681317; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DFT Ag_2IPA_Iso12Ieritano, ChristianOrca; 5.0.2; RELEASEGeometry optimization Minimum-def2-TZVPP-535.58864779; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DFT Humulone_transKeto_Neutral_Iso1_61Ieritano, ChristianOrca; 5.0.1; RELEASEGeometry optimization Minimum-def2-TZVPP-1194.53775756; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DFT Ag_2IPA_Iso1Ieritano, ChristianOrca; 5.0.2; RELEASEGeometry optimization Minimum-def2-TZVPP-535.58864779; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DFT Ag_1IPAIeritano, ChristianOrca; 5.0.2; RELEASEGeometry optimization Minimum-def2-TZVPP-341.17186075; Eh
thumbnail.jpeg9-Jan-2023/Hum_Ag_trans_keto/DFT Humulone_transKeto_Neutral_Iso1_8Ieritano, ChristianOrca; 5.0.2; RELEASEGeometry optimization Minimum-def2-TZVPP-1341.35380663; Eh
thumbnail.jpeg9-Jan-2023/Hum_Ag_trans_keto/DFT Humulone_transKeto_Neutral_Iso1_82Ieritano, ChristianOrca; 5.0.2; RELEASEGeometry optimization Minimum-def2-TZVPP-1341.22344597; Eh
thumbnail.jpeg9-Jan-2023/Hum_Ag_trans_keto/DFT Humulone_transKeto_Neutral_Iso1_9Ieritano, ChristianOrca; 5.0.2; RELEASEGeometry optimization Minimum-def2-TZVPP-1341.34923132; Eh
thumbnail.jpeg9-Jan-2023/Hum_Ag_trans_keto/DFT Humulone_transKeto_Neutral_Iso3_11Ieritano, ChristianOrca; 5.0.1; RELEASEGeometry optimization Minimum-def2-TZVPP-1341.33219006; Eh
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