1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg16-Jul-2025of_TS-0_5_20250715230634Brandon, LaurenceOrca; 6.0.0; RELEASEGeometry optimization TSDFT--5205.96762270834188; Eh
thumbnail.jpeg16-Jul-2025of_I-1a_20250715230621Brandon, LaurenceOrca; 6.0.0; RELEASEGeometry optimization MinimumDFT--5205.99273723869919; Eh
thumbnail.jpeg16-Jul-2025of_I-1b_20250715230628Brandon, LaurenceOrca; 6.0.0; RELEASEGeometry optimization MinimumDFT--4663.20128387843579; Eh
thumbnail.jpeg16-Jul-2025spx_I-2f_new3_20250715230947Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFTdef2-QZVP-5284.66151801418528; Eh
thumbnail.jpeg16-Jul-2025spx_TS-1d_new_20250715230827Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFTdef2-QZVP-5284.62832449351299; Eh
thumbnail.jpeg16-Jul-2025spx_ICu2Cl3_20250715230817Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFTdef2-QZVP-4960.00086503435614; Eh
thumbnail.jpeg16-Jul-2025spx_PhCN_20250715230822Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFTdef2-QZVP-324.72910143947945; Eh
thumbnail.jpeg16-Jul-2025of_I-2f_new3_20250715230935Brandon, LaurenceOrca; 6.0.0; RELEASEGeometry optimizationDFT--5284.95744965268113; Eh
thumbnail.jpeg16-Jul-2025of_TS-1d_new_20250715230811Brandon, LaurenceOrca; 6.0.0; RELEASEGeometry optimization TSDFT--5284.93476306651610; Eh
thumbnail.jpeg16-Jul-2025of_TS-1f_20250715230941Brandon, LaurenceOrca; 6.0.0; RELEASEGeometry optimization TSDFT--5284.88969917135637; Eh
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