1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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.jpeg7-May-2021/NBO pOiPr_Ei_TS_NBOIeritano, ChristianGaussian; 16; ES64L-G16RevC.01Single point StructureRwB97XDDEF2TZVPP-
thumbnail.jpeg5-May-2021/Pyridine Pyridine_-_DLPNO-CCSDTIeritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-246.78542710; Eh
thumbnail.jpeg5-May-2021/Benzylpyridinium/DLPNO-CCSDT pOEt_BP_3Ieritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-668.82046122; Eh
thumbnail.jpeg5-May-2021/Benzylpyridinium/DFT pOtBu_BPIeritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-751.55336216; Eh
thumbnail.jpeg5-May-2021/Benzylpyridinium/DFT pOEt_BP_2Ieritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization-def2-TZVPP-672.91570112; Eh
thumbnail.jpeg5-May-2021/Benzylium/DLPNO-CCSDT pOtBu_Benzylium_1Ieritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-500.09023468; Eh
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_4Ieritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-461.02445068; Eh
thumbnail.jpeg5-May-2021/BenzylAlcohol_Alkene_Complex/DLPNO-CCSDT Benzylium_OH_Isopropylene_1Ieritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-461.02455876; Eh
Results 31-40 of 2010 (Search time: 0.001 seconds).

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