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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-May-2021/Proton_Transfer_Transition_States/DLPNO-CCSDT pOEt_Ei_TS_CCSDTIeritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-421.91379841; Eh
thumbnail.jpeg5-May-2021/4-methylenecyclohexa-2,5-dien-1-one 4-methylenecyclohexa-2,5-dien-1-one_DLPNO-CCSDTIeritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-343.52851270; Eh
thumbnail.jpeg5-May-2021/Benzylium/DLPNO-CCSDT pOEt_Benzylium_2Ieritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-421.98928360; Eh
thumbnail.jpeg5-May-2021/BenzylAlcohol_Alkene_Complex/DLPNO-CCSDT Benzylium_OH_t_butylene_2Ieritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-500.07811224; Eh
thumbnail.jpeg5-May-2021/Benzylium/DLPNO-CCSDT pOtBu_Benzylium_2Ieritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-500.09023512; Eh
thumbnail.jpeg5-May-2021/Benzylium/DLPNO-CCSDT pOEt_Benzylium_1Ieritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-421.99157276; 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/Proton_Transfer_Transition_States/DLPNO-CCSDT pOiPr_Ei_TS_CCSDTIeritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-460.98876329; Eh
thumbnail.jpeg5-May-2021/Benzylpyridinium/DLPNO-CCSDT pOEt_BP_2Ieritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-668.82060580; Eh
thumbnail.jpeg5-May-2021/Benzylium/DLPNO-CCSDT pOiPr_Benzylium_3Ieritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-421.99157295; Eh
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