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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-May-2021/Relaxed_PES_Scans/4-tertbutoxybenzylium OtBu_Benzylium_Coarse_PES_ScanIeritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization-def2-TZVPP-503.19198901; Eh
thumbnail.jpeg5-May-2021/Relaxed_PES_Scans/4-isopropoxybenzylium OiPr_Fine_PES_ScanIeritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization-def2-TZVPP-463.78469827; Eh
thumbnail.jpeg5-May-2021/Proton_Transfer_Transition_States/DFT 4-tertbutoxybenzylium_Ei_TSIeritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization TS-def2-TZVPP-503.15039372; Eh
thumbnail.jpeg5-May-2021/4-methylenecyclohexa-2,5-dien-1-one 4-methylenecyclohexa-2,5-dien-1-one_-_DFTIeritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-345.56018621; Eh
thumbnail.jpeg5-May-2021/Benzylium/DFT pOiPr_Benzylium_2Ieritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-463.87000923; Eh
thumbnail.jpeg5-May-2021/Benzylium/DFT pOiPr_Benzylium_1Ieritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-463.87550877; Eh
thumbnail.jpeg5-May-2021/BenzylAlcohol_Alkene_Complex/DLPNO-CCSDT Benzylium_OH_t_butylene_1Ieritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-500.07897760; Eh
thumbnail.jpeg5-May-2021/BenzylAlcohol_Alkene_Complex/DLPNO-CCSDT Benzylium_OH_Ethylene_1Ieritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-421.96963227; Eh
thumbnail.jpeg5-May-2021/Carbocations/DLPNO-CCSDT EthyliumIeritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-78.34609720; Eh
thumbnail.jpeg5-May-2021/Proton_Transfer_Transition_States/DLPNO-CCSDT pOtBu_Ei_TS_CCSDTIeritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-500.05513959; Eh
Results 1-10 of 2010 (Search time: 0.001 seconds).