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-1-noCu_20250715195019Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFTdef2-QZVP-705.14379265011428; Eh
thumbnail.jpeg16-Jul-2025spx_CuCl2_20250715194604Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFTdef2-QZVP-2561.21728103102259; Eh
thumbnail.jpeg16-Jul-2025f_TS-1e-rev-NH_new2_20250715195419Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFT--5827.72964318301183; Eh
thumbnail.jpeg16-Jul-2025of_TS-1e-rev-CH_20250715195706Brandon, LaurenceOrca; 6.0.0; RELEASEGeometry optimization TSDFT--5827.71850230757173; Eh
thumbnail.jpeg16-Jul-2025irc_TS-1e-rev-CH_large_20250715195433Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFT--5827.71841203103304; Eh
thumbnail.jpeg16-Jul-2025of_I-2e_20250715195652Brandon, LaurenceOrca; 6.0.0; RELEASEGeometry optimization MinimumDFT--5827.64289832124359; Eh
thumbnail.jpeg16-Jul-2025of_TS-1-noCu_20250715195006Brandon, LaurenceOrca; 6.0.0; RELEASEGeometry optimization TSDFT--704.86833172237311; Eh
thumbnail.jpeg16-Jul-2025irc_TS-1-noCu_20250715194952Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFT--704.86830342349992; 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
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