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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Sep-2016/Cs8_Nb6 TD-DFT_stabilitySerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--1933.83413084; Eh
thumbnail.jpeg13-Oct-2016/Rb8_Ta6 TD-DFTSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE; TD-FC--1965.77311109; Eh
thumbnail.jpeg19-Sep-2016/Cs1_Nb6 TD-DFTSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE; TD-FC--1792.92444681; Eh
thumbnail.jpeg13-Oct-2016/Rb8_Ta6 DFT_stabilitySerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--1965.24011524; Eh
thumbnail.jpeg19-Sep-2016/Cs1_Ta6 DFT_stabilitySerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--1792.83068817; Eh
thumbnail.jpeg19-Sep-2016/Nb6 RefreqSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--1772.25485431; Eh
thumbnail.jpeg19-Sep-2016/Ta6 RefreqSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--1772.70264434; Eh
thumbnail.jpeg19-Sep-2016/Cs4_Nb6 DFT_stabilitySerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--1852.75750804; Eh
thumbnail.jpeg29-Mar-2017NR-fragsNb_Region1Serapian, StefanoADF; 2016Single pointDFTTZP-
thumbnail.jpeg13-Oct-2016/Na8_Ta6 AO_contribution_analysisSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point Structure---
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