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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_zwitIeritano, ChristianOrca; 5.0.2; RELEASEGeometry optimization Minimum-def2-TZVPP-1340.97529189; 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
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/Tautomerization_Transition_States/DLPNO-CCSDT Humulone_Ag_trans_IPA_3mer_2S_1R_TSIeritano, ChristianOrca; 5.0.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-1912.97569187; 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/DLPNO-CCSDT Humulone_Ag_trans_IPA_2mer_1S_1R_TSIeritano, ChristianOrca; 5.0.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-1719.75944675; 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/Microsolvated_Humulone/DFT Humulone_Ag_cis_IPA_2mer_2S_ketoIeritano, ChristianOrca; 5.0.2; RELEASEGeometry optimization Minimum-def2-TZVPP-1730.20698026; Eh
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