1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-May-2021/Benzylium/DFT pOEt_Benzylium_2Ieritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-424.55092588; Eh
thumbnail.jpeg5-May-2021/BenzylAlcohol_Alkene_Complex/DLPNO-CCSDT Benzylium_OH_Isopropylene_3Ieritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-461.02386047; Eh
thumbnail.jpeg5-May-2021/Carbocations/DFT IsopropyliumIeritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-118.21737916; Eh
thumbnail.jpeg5-May-2021/Alkenes/DLPNO-CCSDT EthyleneIeritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-78.06656211; Eh
thumbnail.jpeg5-May-2021/Alkenes/DFT tert-butyleneIeritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-117.91574454; Eh
thumbnail.jpeg5-May-2021/Alkenes/DFT EthyleneIeritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-78.59291371; Eh
thumbnail.jpeg5-May-2021/Alcohols Benzyl_Alcohol_DLPNO-CCSDTIeritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-343.89504514; 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/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_1Ieritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-461.04452565; Eh
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