1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg20-May-20254_bmk_tolueneArranz, IsabelGaussian; 09; EM64L-G09RevD.01Single point StructureRBMKCC-PVTZ GENECP-579.8175502; Eh
thumbnail.jpeg16-Jul-2025spx_TS-1e-rev-NH_new2_20250715200045Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFTdef2-QZVP-5827.67808955146938; Eh
thumbnail.jpeg16-Jul-2025spx_TS-1e-rev-CH_20250715195933Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFTdef2-QZVP-5827.66472031488684; Eh
thumbnail.jpeg16-Jul-2025spx_I-2e_20250715195921Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFTdef2-QZVP-5827.69530948102874; Eh
thumbnail.jpeg16-Jul-2025irc_TS-1e-rev-NH_large_in_20250715200635Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFT--5827.72964337224494; Eh
thumbnail.jpeg16-Jul-2025f_TS-0b_20250715230548Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFT--5205.98619165880427; Eh
thumbnail.jpeg16-Jul-2025spx_TS-0_5_20250715230656Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFTdef2-QZVP-5205.74794592307171; Eh
thumbnail.jpeg16-Jul-2025spx_I-0_20250715230640Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFTdef2-QZVP-5205.80143838836193; Eh
thumbnail.jpeg16-Jul-2025spx_I-1a_20250715230646Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFTdef2-QZVP-5205.77856577499915; Eh
thumbnail.jpeg16-Jul-2025spx_I-1b_20250715230651Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFTdef2-QZVP-4662.74191718493603; Eh
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