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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Jan-2016TS3(Opt)Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBEPBE6-311G(d,p); LANL2DZ-5146.12281564; 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.jpeg31-Jan-2017_1-2_transition_state_Optimization_and_Frequencies_part2Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--1568.60218870; Eh
thumbnail.jpeg19-Sep-2016/Ta6 Optimization_and_FrequenciesSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--1772.70263652; Eh
thumbnail.jpeg19-Sep-2016/Ta6 RefreqSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--1772.70264434; Eh
thumbnail.jpeg19-Sep-2016/Nb6 Optimization_and_FrequenciesSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--1772.25484359; Eh
thumbnail.jpeg19-Sep-2016/Cs8_Ta6 RefreqSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--1933.68759421; Eh
thumbnail.jpeg19-Sep-2016/Nb6 RefreqSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--1772.25485431; Eh
thumbnail.jpeg19-Sep-2016/Cs8_Ta6 Optimization_and_Frequencies_part_2Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--1933.68759276; Eh
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