1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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_TS-0b_20250715230701Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFTdef2-QZVP-5205.76927985939983; 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
thumbnail.jpeg16-Jan-2026/FG_dataset/group2b/pt/111 pt-4a12-aMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--363.10915882; eV
thumbnail.jpeg16-Jul-2025of_ICu2Cl3_20250715230758Brandon, LaurenceOrca; 6.0.0; RELEASEGeometry optimization MinimumDFT--4960.74681718028205; Eh
thumbnail.jpeg16-Jan-2026/FG_dataset/group2b/rh/111 rh-3611-aMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--390.05738878; eV
thumbnail.jpeg16-Jul-2025irc_TS-1d_20250715230751Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFT--5284.93360636377383; Eh
thumbnail.jpeg16-Jul-2025spx_TS-1f_20250715230953Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFTdef2-QZVP-5284.59333823817997; Eh
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