1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-May-2021/Pyridine Pyridine_-_DFTIeritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-248.29667074; Eh
thumbnail.jpeg5-May-2021/Benzylpyridinium/DLPNO-CCSDT pOiPr_BP_2Ieritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-707.87418393; Eh
thumbnail.jpeg5-May-2021/Benzylpyridinium/DFT pOEt_BP_1Ieritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-672.91782341; Eh
thumbnail.jpeg5-May-2021/Benzylium/DFT pOiPr_Benzylium_3Ieritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-424.55234150; 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/BenzylAlcohol_Alkene_Complex/DLPNO-CCSDT Benzylium_OH_Isoproylene_5Ieritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-461.02320464; Eh
thumbnail.jpeg5-May-2021/BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_t_butylene_2Ieritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-503.17633408; 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/Alkenes/DLPNO-CCSDT tert-butyleneIeritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-156.17312688; Eh
thumbnail.jpeg7-May-2021/NBO pOiPr_Ei_TS_NBOIeritano, ChristianGaussian; 16; ES64L-G16RevC.01Single point StructureRwB97XDDEF2TZVPP-
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