1. Barcelona Supercomputing Center

Browsing by Subject benzylium

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Showing results 1 to 3 of 3
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-May-2021/Relaxed_PES_Scans/4-ethoxybenzylium 4-ethyoxybenzylium_-_Coarse_PES_ScanIeritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization-def2-TZVPP-424.55228638; Eh
thumbnail.jpeg5-May-2021/Relaxed_PES_Scans/4-isopropoxybenzylium OiPr_Fine_PES_ScanIeritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization-def2-TZVPP-463.78469827; Eh
thumbnail.jpeg5-May-2021/Relaxed_PES_Scans/4-tertbutoxybenzylium OtBu_Benzylium_Coarse_PES_ScanIeritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization-def2-TZVPP-503.19198901; Eh
Showing results 1 to 3 of 3