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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Sep-2021Reactants_RVillar-Yanez, AlbaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRPBE1PBESDD SDD/DEF2TZV-2507.50044392; Eh
thumbnail.jpeg19-Sep-2016/Nb6 DFT_stabilitySerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--1772.25485423; Eh
thumbnail.jpeg19-Sep-2016/Cs8_Ta6 Optimization_and_FrequenciesSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--1933.68759278; Eh
thumbnail.jpeg19-Sep-2016/Cs1_Ta6 Optimization_and_FrequenciesSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--1792.83021916; Eh
thumbnail.jpeg19-Sep-2016/Cs1_Ta6 DFT_stabilitySerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--1792.83068817; Eh
thumbnail.jpeg31-Jan-2017_2_TD-DFTSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE; TD-FC--1568.94461256; Eh
thumbnail.jpeg31-Jan-2017_2constrained_TD-DFTSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE; TD-FC--1568.90247784; Eh
thumbnail.jpeg31-Jan-2017_1_Optimization_and_FrequenciesSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBE1PBE--1568.57414990; Eh
thumbnail.jpeg31-Jan-2017_2constrained_Optimization_part2Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBE1PBE--1568.56491192; Eh
thumbnail.jpeg31-Jan-2017_2_Optimization_and_FrequenciesSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBE1PBE--1568.58267882; Eh
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