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_cis_zwitIeritano, ChristianOrca; 5.0.2; RELEASEGeometry optimization Minimum-def2-TZVPP-1340.95253996; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DFT Humulone_Ag_cis_IPA_2mer_zwit_2Ieritano, ChristianOrca; 5.0.2; RELEASEGeometry optimization Minimum-def2-TZVPP-1729.79908164; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DLPNO-CCSDT Humulone_Ag_trans_IPA_1mer_zwitIeritano, ChristianOrca; 5.0.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-1526.18833947; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DFT IPA_Prot_1merIeritano, ChristianOrca; 5.0.2; RELEASEGeometry optimization Minimum-def2-TZVPP-194.70416197; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DLPNO-CCSDT AgIeritano, ChristianOrca; 5.0.3; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-145.88328739; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DLPNO-CCSDT Humulone_Ag_cis_zwitIeritano, ChristianOrca; 5.0.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-1332.97398712; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DLPNO-CCSDT Humulone_Ag_cis_IPA_2mer_zwit_2Ieritano, ChristianOrca; 5.0.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-1719.40460677; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DLPNO-CCSDT Humulone_Ag_trans_zwitIeritano, ChristianOrca; 5.0.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-1332.97288210; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DLPNO-CCSDT Humulone_Ag_trans_IPA_2mer_zwit_1Ieritano, ChristianOrca; 5.0.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-1719.40627848; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DFT IPA_Prot_2merIeritano, ChristianOrca; 5.0.2; RELEASEGeometry optimization Minimum-def2-TZVPP-389.13869666; Eh
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