1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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-2025irc_TS-1e-rev-NH_large_in_20250715200635Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFT--5827.72964337224494; Eh
thumbnail.jpeg16-Jul-2025of_I-0_20250715230615Brandon, LaurenceOrca; 6.0.0; RELEASEGeometry optimization MinimumDFT--5206.01329519671253; Eh
thumbnail.jpeg16-Jul-2025NEB-TS_TS-0_5_20250715230605Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFT--5205.94618054260627; Eh
thumbnail.jpeg16-Jul-2025irc_TS-0_5_20250715230554Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFT--5205.97339154884230; Eh
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