1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DFT Humulone_Ag_trans_IPA_2mer_zwit_1Ieritano, ChristianOrca; 5.0.2; RELEASEGeometry optimization Minimum-def2-TZVPP-1729.80259050; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DFT Humulone_Ag_trans_IPA_1mer_zwitIeritano, ChristianOrca; 5.0.2; RELEASEGeometry optimization Minimum-def2-TZVPP-1535.39312964; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DFT Humulone_Ag_cis_IPA_1mer_zwitIeritano, ChristianOrca; 5.0.2; RELEASEGeometry optimization Minimum-def2-TZVPP-1535.39347660; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DLPNO-CCSDT Humulone_transKeto_Neutral_Iso1_61Ieritano, ChristianOrca; 5.0.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-1187.43740772; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Microsolvated_Humulone/DLPNO-CCSDT Humulone_Ag_trans_IPA_2mer_2S_enolIeritano, ChristianOrca; 5.0.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-1719.81337724; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Microsolvated_Humulone/DLPNO-CCSDT Humulone_Ag_trans_IPA_2mer_1S_1R_ketoIeritano, ChristianOrca; 5.0.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-1719.81827781; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Microsolvated_Humulone/DLPNO-CCSDT Humulone_Ag_trans_IPA_2mer_1S_1R_enolIeritano, ChristianOrca; 5.0.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-1719.81242335; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Microsolvated_Humulone/DLPNO-CCSDT Humulone_Ag_trans_IPA_1mer_1S_ketoIeritano, ChristianOrca; 5.0.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-1526.60845947; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Microsolvated_Humulone/DLPNO-CCSDT Humulone_Ag_trans_IPA_1mer_1S_enolIeritano, ChristianOrca; 5.0.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-1526.59738886; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Microsolvated_Humulone/DLPNO-CCSDT Humulone_Ag_trans_IPA_1mer_1R_ketoIeritano, ChristianOrca; 5.0.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-1526.59594757; Eh
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