1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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-2025irc_TS-2a-muNCR_20250715234938Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFT--5827.73418700763341; Eh
thumbnail.jpeg16-Jul-2025of_I-1a_20250715234943Brandon, LaurenceOrca; 6.0.0; RELEASEGeometry optimization MinimumDFT--5205.99273723869919; Eh
thumbnail.jpeg16-Jul-2025of_I-3b_irc-f_new_20250715235429Brandon, LaurenceOrca; 6.0.0; RELEASEGeometry optimization MinimumDFT--5284.99766885972622; Eh
thumbnail.jpeg16-Jul-2025of_I-2b_irc-b_20250715235421Brandon, LaurenceOrca; 6.0.0; RELEASEGeometry optimization MinimumDFT--5284.93967671525934; Eh
thumbnail.jpeg16-Jul-2025of_I-4b_20250715235435Brandon, LaurenceOrca; 6.0.0; RELEASEGeometry optimization MinimumDFT--5745.73406450314451; Eh
thumbnail.jpeg16-Jul-2025of_Cu2Cl4_new_20250715235415Brandon, LaurenceOrca; 6.0.0; RELEASEGeometry optimization MinimumDFT--5122.81471880930712; Eh
thumbnail.jpeg16-Jul-2025of_NH2BH2_20250715235443Brandon, LaurenceOrca; 6.0.0; RELEASEGeometry optimization MinimumDFT--81.98415999387917; Eh
thumbnail.jpeg16-Jul-2025of_2_20250715235410Brandon, LaurenceOrca; 6.0.0; RELEASEGeometry optimization MinimumDFT--64.81479633285652; Eh
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