1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Neutral_IPA/DLPNO-CCSDT IPAIeritano, ChristianOrca; 5.0.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-193.20269917; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DLPNO-CCSDT IPA_Prot_2merIeritano, ChristianOrca; 5.0.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-386.76474828; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DLPNO-CCSDT IPA_Prot_3merIeritano, ChristianOrca; 5.0.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-579.99675930; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DLPNO-CCSDT IPA_Prot_1merIeritano, ChristianOrca; 5.0.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-193.52535708; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DLPNO-CCSDT Humulone_Ag_cis_IPA_1mer_zwitIeritano, ChristianOrca; 5.0.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-1526.19310484; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DLPNO-CCSDT Humulone_Enol_Neutral_13Ieritano, ChristianOrca; 5.0.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-1187.44317606; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DLPNO-CCSDT Humulone_cisKeto_Neutral_Iso1_93Ieritano, ChristianOrca; 5.0.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-1187.43518820; 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/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
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