1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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/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/Benzylpyridinium/DFT pOiPr_BP_1Ieritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-712.23851288; Eh
thumbnail.jpeg5-May-2021/Benzylpyridinium/DFT pOEt_BP_3Ieritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-672.91555966; 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
thumbnail.jpeg5-May-2021/BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_Isoproylene_5Ieritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-463.85047846; Eh
thumbnail.jpeg5-May-2021/BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_Isopropylene_3Ieritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-463.85139431; Eh
thumbnail.jpeg5-May-2021/Carbocations/DLPNO-CCSDT tert-butyliumIeritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-156.50471503; Eh
thumbnail.jpeg5-May-2021/Carbocations/DFT IsopropyliumIeritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-118.21737916; Eh
Results 21-30 of 2010 (Search time: 0.001 seconds).

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