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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-ethoxybenzylium 4-ethyoxybenzylium_-_Coarse_PES_ScanIeritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization-def2-TZVPP-424.55228638; 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/DLPNO-CCSDT pOtBu_Ei_TS_CCSDTIeritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-500.05513959; 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/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/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/Proton_Transfer_Transition_States/DFT 4-isopropoxybenzylium_Ei_TSIeritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization TS-def2-TZVPP-463.81761230; 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/Proton_Transfer_Transition_States/DFT 4-ethoxybenzylium_Intramolecular_Elimination_TSIeritano, ChristianOrca; 4.2.1; RELEASESingle point-def2-TZVPP-424.47609786; Eh
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