Browsing by Author Serapian, Stefano

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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_stabilitySerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBED95(d); SDD-5546.14293495; Eh
thumbnail.jpeg31-Jan-2017_1_stabilitySerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--1298.49164834; Eh
thumbnail.jpeg31-Jan-2017_1_StabilitySerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--1568.60524371; Eh
thumbnail.jpeg31-Jan-2017_1_TD-DFTSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE; TD-FC--1568.94098020; Eh
thumbnail.jpeg31-Jan-2017_1_TD-DFTSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE; TD-FC--1298.76768272; Eh
thumbnail.jpeg31-Jan-2017_1_TD-DFTSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point Structure---5758.39933109; Eh
thumbnail.jpeg31-Jan-2017_1constrained_OptimizationSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBE1PBED95(d); SDD-5546.13504912; Eh
thumbnail.jpeg31-Jan-2017_1constrained_OptimizationSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBE1PBE--1568.56047682; Eh
thumbnail.jpeg31-Jan-2017_1constrained_TD-DFTSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE; TD-FC--5758.39190876; Eh
thumbnail.jpeg31-Jan-2017_1constrained_TD-DFTSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE; TD-FC--1568.89840410; Eh
thumbnail.jpeg31-Jan-2017_2_def2TZVP_singlepointSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--5758.37876707; Eh
thumbnail.jpeg31-Jan-2017_2_def2TZVP_singlepointSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--1568.92284953; Eh
thumbnail.jpeg31-Jan-2017_2_Optimization_and_FrequenciesSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBE1PBE--1298.49825930; Eh
thumbnail.jpeg31-Jan-2017_2_Optimization_and_FrequenciesSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBE1PBE--1568.60879801; Eh
thumbnail.jpeg31-Jan-2017_2_Optimization_and_FrequenciesSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBE1PBE--1568.58267882; Eh
thumbnail.jpeg31-Jan-2017_2_Optimization_and_Frequencies_part1Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point Structure-D95(d); SDD-5546.14260271; Eh
thumbnail.jpeg31-Jan-2017_2_Optimization_and_Frequencies_part1Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBE1PBED95(d); SDD-5546.14639114; Eh
thumbnail.jpeg31-Jan-2017_2_Optimization_and_Frequencies_part2Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBED95(d); SDD-5546.14639114; Eh
thumbnail.jpeg31-Jan-2017_2_Optimization_and_Frequencies_part2Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBE1PBED95(d); SDD-5546.14716548; Eh