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_Silver_Clusters_and_Neutral_Humulone/DLPNO-CCSDT Ag_1IPAIeritano, ChristianOrca; 5.0.3; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-339.12918487; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DFT Humulone_transKeto_Neutral_Iso1_61Ieritano, ChristianOrca; 5.0.1; RELEASEGeometry optimization Minimum-def2-TZVPP-1194.53775756; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DFT AgIeritano, ChristianOrca; 5.0.2; RELEASESingle point Minimum-def2-TZVPP-146.73022787; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DFT Ag_2IPA_Iso1Ieritano, ChristianOrca; 5.0.2; RELEASEGeometry optimization Minimum-def2-TZVPP-535.58864779; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Tautomerization_Transition_States/DLPNO-CCSDT Humulone_Ag_cis_IPA_2mer_1S_1R_TSIeritano, ChristianOrca; 5.0.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-1719.76207884; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Tautomerization_Transition_States/DLPNO-CCSDT Humulone_Ag_trans_IPA_1mer_1R_TSIeritano, ChristianOrca; 5.0.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-1526.54315362; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Tautomerization_Transition_States/DLPNO-CCSDT Humulone_Ag_cis_IPA_3mer_2S_1R_TSIeritano, ChristianOrca; 5.0.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-1912.97494047; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Tautomerization_Transition_States/DFT Humulone_Ag_trans_IPA_3mer_2S_1R_TSIeritano, ChristianOrca; 5.0.2; RELEASESingle point-def2-TZVPP-1924.56740286; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Microsolvated_Humulone/DLPNO-CCSDT Humulone_Ag_trans_IPA_2mer_2S_ketoIeritano, ChristianOrca; 5.0.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-1719.82545132; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DFT Ag_1IPAIeritano, ChristianOrca; 5.0.2; RELEASEGeometry optimization Minimum-def2-TZVPP-341.17186075; Eh
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