1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-May-2021/BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_Ethylene_2Ieritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization-def2-TZVPP-424.52638097; Eh
thumbnail.jpeg5-May-2021/Carbocations/DFT tert-butyliumIeritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-157.56334314; 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 IsopropyleneIeritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-117.91574454; Eh
thumbnail.jpeg7-May-2021/NBO pOEt_Ei_TS_NBOIeritano, ChristianGaussian; 16; ES64L-G16RevC.01Single point StructureRwB97XDDEF2TZVPP-
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/Benzylpyridinium/DLPNO-CCSDT pOtBu_BPIeritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-746.91763534; Eh
thumbnail.jpeg5-May-2021/Benzylpyridinium/DLPNO-CCSDT pOEt_BP_1Ieritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-668.82379535; Eh
thumbnail.jpeg5-May-2021/Benzylium/DLPNO-CCSDT pOEt_Benzylium_3Ieritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-421.99157295; Eh
thumbnail.jpeg5-May-2021/Benzylium/DFT pOiPr_Benzylium_3Ieritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-424.55234150; Eh
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