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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-Sep-2019/Profile_1 step_BBandeira, NunoADF; 2017Geometry optimization TSDFTTZP; DZP; SZ-34.78387269; Eh
thumbnail.jpeg18-Sep-2019/Profile_1 step_CBandeira, NunoADF; 2017Geometry optimizationDFTTZP; DZP; SZ-34.74659411; Eh
thumbnail.jpeg18-Sep-2019/Profile_1 TS_CBandeira, NunoADF; 2017TSDFTTZP; DZP; SZ-34.72515028; Eh
thumbnail.jpeg18-Sep-2019/Profile_1 TS_BBandeira, NunoADF; 2017TSDFTTZP; DZP; SZ-34.73114135; Eh
thumbnail.jpeg18-Sep-2019/Profile_2 TS_GBandeira, NunoADF; 2017TSDFTTZP; DZP; SZ-31.92718813; Eh
thumbnail.jpeg18-Sep-2019PhNCOBandeira, NunoADF; 2017Geometry optimization MinimumDFTDZP; SZ-3.61343158; Eh
thumbnail.jpeg18-Sep-2019/Profile_2 step_HBandeira, NunoADF; 2017Geometry optimization MinimumDFTTZP; DZP; SZ-31.93808950; Eh
thumbnail.jpeg18-Sep-2019CO2Bandeira, NunoADF; 2017Geometry optimization MinimumDFTDZP-0.82216804; Eh
thumbnail.jpeg18-Sep-2019/Profile_2 step_IBandeira, NunoADF; 2017Geometry optimization MinimumDFTTZP; DZP; SZ-31.99231928; Eh
thumbnail.jpeg18-Sep-2019/Profile_1 step_DBandeira, NunoADF; 2017Geometry optimization MinimumDFTTZP; DZP; SZ-34.80248893; Eh
Results 1-10 of 15 (Search time: 0.0 seconds).