1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg20-May-2025E3_m06_tolueneArranz, IsabelGaussian; 09; EM64L-G09RevD.01Single point StructureRM06CC-PVTZ GENECP-828.3805831; Eh
thumbnail.jpeg16-Jul-2025spx_TS-0b_20250715230701Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFTdef2-QZVP-5205.76927985939983; Eh
thumbnail.jpeg16-Jul-2025of_ICu2Cl3_20250715230758Brandon, LaurenceOrca; 6.0.0; RELEASEGeometry optimization MinimumDFT--4960.74681718028205; Eh
thumbnail.jpeg16-Jul-2025irc_TS-1d_20250715230751Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFT--5284.93360636377383; Eh
thumbnail.jpeg16-Jul-2025of_I-3a-muNCR-anti_20250715235004Brandon, LaurenceOrca; 6.0.0; RELEASEGeometry optimization MinimumDFT--5827.78190618917870; Eh
thumbnail.jpeg16-Jul-2025of_I-3a-muNCR-syn_20250715235009Brandon, LaurenceOrca; 6.0.0; RELEASEGeometry optimization MinimumDFT--5827.78321854185469; Eh
thumbnail.jpeg16-Jul-2025of_I-3a_irc-f_20250715234957Brandon, LaurenceOrca; 6.0.0; RELEASEGeometry optimization MinimumDFT--5827.74717811459686; Eh
thumbnail.jpeg16-Jul-2025of_I-4a-i_20250715235015Brandon, LaurenceOrca; 6.0.0; RELEASEGeometry optimization MinimumDFT--5745.77676349337526; Eh
thumbnail.jpeg16-Jul-2025of_TS-1a-re_20250715235021Brandon, LaurenceOrca; 6.0.0; RELEASEGeometry optimization TSDFT--5827.71914674015079; Eh
thumbnail.jpeg16-Jul-2025spx_TS-2a-muNCR_new_20250715235111Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFTdef2-QZVP-5827.68389772637693; Eh
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