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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg31-Jan-2017_1_Optimization_and_incomplete_frequenciesSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBE1PBED95(d); SDD-5546.11310567; Eh
thumbnail.jpeg31-Jan-2017_1_def2TZVP_single_point_onlySerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--5758.39933110; Eh
thumbnail.jpeg31-Jan-2017_2constrained_TD-DFTSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE; TD-FC--5758.33247866; Eh
thumbnail.jpeg31-Jan-2017_1constrained_TD-DFTSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE; TD-FC--5758.39190876; Eh
thumbnail.jpeg19-Sep-2016/Nb6 TD-DFTSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE; TD-FC--1772.78616065; Eh
thumbnail.jpeg31-Jan-2017_2_TD-DFTSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE; TD-FC--5758.40376150; Eh
thumbnail.jpeg19-Sep-2016/Ta6 Optimization_and_FrequenciesSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--1772.70263652; Eh
thumbnail.jpeg13-Oct-2016/Rb8_Ta6 DFT_stabilitySerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--1965.24011524; Eh
thumbnail.jpeg19-Sep-2016/Ta6 TD-DFT_stabilitySerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--1773.20130421; Eh
thumbnail.jpeg19-Sep-2016/Ta6 TD-DFTSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE; TD-FC--1773.20130422; Eh
Results 31-40 of 227 (Search time: 0.002 seconds).