1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required19-Mar-2026/AsMoW As01Mo06W06O40-0H-iso-1466640Buils, JordiADF; 2019; 304Geometry optimizationPBETZP-16.54535221; Eh
Login required19-Mar-2026/AsMoW As02Mo04W01O23-1H-iso-33Buils, JordiADF; 2019; 304Geometry optimizationPBETZP-9.27197391; Eh
Login required19-Mar-2026/AsMoW As01Mo01W02O13-0H-iso-1Buils, JordiADF; 2019; 304Geometry optimizationPBETZP-5.27852735; Eh
Login required20-Jun-2025/Mn_proj/Rec_MnOBr/MOOH MOOHBenzidi, Hindvasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complexSingle pointDFT--15454.49124616; eV
Login required20-Jun-2025/Mn_proj/Rec_MnOBr/surf surfBenzidi, Hindvasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complexSingle pointDFT--1087.02802868; eV
Login required20-Jun-2025/Mn_proj/Rec_MnOBr/MOOH/4 4Benzidi, Hindvasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complexSingle pointDFT--
Login required20-Jun-2025/Mn_proj/Rec_MnOBr/MOOH/6 6Benzidi, Hindvasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complexSingle pointDFT--
Login required20-Jun-2025/Mn_proj/Rec_MnOBr/MOOH/2 2Benzidi, Hindvasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complexSingle pointDFT--
thumbnail.jpeg26-Feb-2025/single_point_recalculations_Eel/T125 Mo08O26-1HJunkers, Laura S.ADF; 2019Single pointPBETZP-
thumbnail.jpeg6-Sep-2024/M06L/Mo Mo05O22-7HBuils, JordiADF; 2019Single pointM06-L == Not Default ==TZP-
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