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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Sep-2020KSiBOD_MeCNMasip, AlbertADF; 2017Single pointBP86TZP-
Login required2-Aug-2019u2c78_1Roser, MoralesADF; 2017Geometry optimizationBLYPTZP-61.43003020; Eh
thumbnail.jpeg14-May-2019/1-4 CF-U2-tripletMoreno Vicente, AntonioADF; 2017Geometry optimizationDFTTZP-43.76318511; Eh
thumbnail.jpeg14-May-2019/1-4 CF-U2-nonetMoreno Vicente, AntonioADF; 2017Geometry optimizationDFTTZP-43.78683556; Eh
thumbnail.jpeg16-Feb-2018Compound7Poblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYP--6267.36901769; Eh
thumbnail.jpeg11-Dec-2017C72Cl3Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-23.35778389; Eh
thumbnail.jpeg7-May-2019Two_MIBAzmani, KhalidMopac; 2016; 16.093L 64BITSGeometry optimizationPM6--13491.40253387333; nonsi:hartree
thumbnail.jpeg7-May-2019Three_MIIAzmani, KhalidMopac; 2016; 16.093L 64BITSGeometry optimizationPM6--1239.7165119308866; nonsi:hartree
thumbnail.jpeg29-Sep-2020TEAMasip, AlbertADF; 2017Geometry optimizationBP86TZ2P-5.48365514; Eh
thumbnail.jpeg29-Sep-2020TMAMasip, AlbertADF; 2017Geometry optimizationBP86TZ2P-3.07820177; Eh
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