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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Apr-2018/ADF17_calculations/Opt Si_optRoser, MoralesADF; 2017Geometry optimizationDFTTZP-26.40950289; Eh
thumbnail.jpeg23-Apr-2018/ADF17_calculations/Opt Sii_freqsRoser, MoralesADF; 2017Single point TSDFTTZP-
thumbnail.jpeg23-Apr-2018/ADF17_calculations/Opt Sii_optRoser, MoralesADF; 2017Geometry optimizationDFTTZP-26.40690239; Eh
thumbnail.jpeg23-Apr-2018/ADF17_calculations/Opt Siii_freqsRoser, MoralesADF; 2017Single point MinimumDFTTZP-
thumbnail.jpeg23-Apr-2018/ADF17_calculations/Opt Siii_optRoser, MoralesADF; 2017Geometry optimizationDFTTZP-26.40932045; Eh
thumbnail.jpeg23-Apr-2018/ADF17_calculations/Opt Siv_optRoser, MoralesADF; 2017Geometry optimizationDFTTZP-26.40932319; Eh
Login required24-Sep-2016Ag1-Pd13-optLang, Zhong LingGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumUB3LYP--22901.4455916; Eh
Login required24-Sep-2016Ag2-Pd13-optLang, Zhong LingGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumUB3LYP--23276.4880449; Eh
Login required24-Sep-2016Ag3-Pd15-optLang, Zhong LingGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYP--9517.18803180; Eh
Login required24-Sep-2016Ag4-Pd13-nowatLang, Zhong LingGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumUB3LYP--23109.1932097; Eh
Login required24-Sep-2016Ag4-Pd13-water-optLang, Zhong LingGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumUB3LYP--24026.5495118; Eh
thumbnail.jpeg10-Mar-2021/ANIONIC 1adanMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XD6-31G(D,P)-559.4650399; Eh
thumbnail.jpeg10-Mar-2021/ANIONIC 1amesMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-31G(D,P)-763.161976370; Eh
thumbnail.jpeg10-Mar-2021/ANIONIC 1aNpinMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-31G(D,P)-410.672679023; Eh
thumbnail.jpeg10-Mar-2021/ANIONIC 1aPhFMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XD6-31G(D,P)-1519.352166; Eh
thumbnail.jpeg10-Mar-2021/ANIONIC 1apinMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point MinimumRwB97XD6-31G(D,P)-450.431158403; Eh
thumbnail.jpeg10-Mar-2021/ANIONIC 1bdanMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XD6-31G(D,P)-598.769636; Eh
thumbnail.jpeg10-Mar-2021/ANIONIC 1bpinMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XD6-31G(D,P)-489.7367197; Eh
thumbnail.jpeg10-Mar-2021/ANIONIC 1cdanMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point MinimumRwB97XD6-31G(D,P)-790.476028284; Eh
thumbnail.jpeg10-Mar-2021/ANIONIC 1cpinMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XD6-31G(D,P)-681.4493967; Eh