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/DLPNO-CCSDT Humulone_Ag_trans_IPA_1mer_1R_enolIeritano, ChristianOrca; 5.0.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-1526.59658117; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Microsolvated_Humulone/DLPNO-CCSDT Humulone_Ag_trans_IPA_0mer_ketoIeritano, ChristianOrca; 5.0.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-1333.38500366; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Microsolvated_Humulone/DLPNO-CCSDT Humulone_Ag_trans_IPA_0mer_enolIeritano, ChristianOrca; 5.0.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-1333.37856106; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Microsolvated_Humulone/DLPNO-CCSDT Humulone_Ag_cis_IPA_3mer_2S_1R_ketoIeritano, ChristianOrca; 5.0.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-1913.03570710; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Microsolvated_Humulone/DLPNO-CCSDT Humulone_Ag_cis_IPA_3mer_2S_1R_enolIeritano, ChristianOrca; 5.0.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-1913.02921949; Eh
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/DLPNO-CCSDT Ag_2IPA_Iso1Ieritano, ChristianOrca; 5.0.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-532.34855372; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DLPNO-CCSDT Ag_2IPA_Iso2Ieritano, ChristianOrca; 5.0.3; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-532.36641901; Eh
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