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_Humulone/DFT Humulone_Ag_trans_IPA_3mer_2S_1R_enolIeritano, ChristianOrca; 5.0.2; RELEASEGeometry optimization Minimum-def2-TZVPP-1924.60673416; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_trans_IPA_2mer_1S_1R_ketoIeritano, ChristianOrca; 5.0.2; RELEASEGeometry optimization Minimum-def2-TZVPP-1730.19682464; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_cis_IPA_0mer_ketoIeritano, ChristianOrca; 5.0.2; RELEASEGeometry optimization Minimum-def2-TZVPP-1341.29619736; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_trans_IPA_3mer_2S_1R_ketoIeritano, ChristianOrca; 5.0.2; RELEASEGeometry optimization Minimum-def2-TZVPP-1924.60463080; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_cis_IPA_3mer_2S_1R_enolIeritano, ChristianOrca; 5.0.2; RELEASEGeometry optimization Minimum-def2-TZVPP-1924.58351533; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_trans_IPA_2mer_2S_enolIeritano, ChristianOrca; 5.0.2; RELEASEGeometry optimization Minimum-def2-TZVPP-1730.19565182; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_trans_IPA_1mer_1S_enolIeritano, ChristianOrca; 5.0.2; RELEASEGeometry optimization Minimum-def2-TZVPP-1535.78508618; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_trans_IPA_2mer_1S_1R_enolIeritano, ChristianOrca; 5.0.2; RELEASEGeometry optimization Minimum-def2-TZVPP-1730.19496006; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_trans_IPA_1mer_1R_enolIeritano, ChristianOrca; 5.0.2; RELEASEGeometry optimization Minimum-def2-TZVPP-1535.71187733; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_cis_IPA_3mer_2S_1R_ketoIeritano, ChristianOrca; 5.0.2; RELEASEGeometry optimization Minimum-def2-TZVPP-1924.60220978; Eh
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