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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg31-Jan-2017_1_TD-DFTSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE; TD-FC--1568.94098020; Eh
thumbnail.jpeg31-Jan-2017_1_Optimization_and_Frequencies_part2Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBE1PBE--1298.49164834; Eh
thumbnail.jpeg31-Jan-2017_1_Optimization_and_Frequencies_part8Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--5546.14258599; Eh
thumbnail.jpeg31-Jan-2017_1_Optimization_and_Frequencies_part3Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBE1PBED95(d); SDD-5546.14293495; Eh
thumbnail.jpeg31-Jan-2017_1_TD-DFTSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE; TD-FC--1298.76768272; Eh
thumbnail.jpeg31-Jan-2017Optimization_and_Frequencies_part_1Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBE1PBED95(d); SDD-4259.64360019; Eh
thumbnail.jpeg31-Jan-2017_2_TD-DFTSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE; TD-FC--1568.94461256; Eh
thumbnail.jpeg31-Jan-2017_1-2_transition_state_Optimization_and_Frequencies_part2Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--1568.60218870; Eh
thumbnail.jpeg31-Jan-2017_2constrained_OptimizationSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBE1PBED95(d); SDD-5546.07111349; Eh
thumbnail.jpeg31-Jan-2017_2_Optimization_and_Frequencies_part5Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBED95(d); SDD-5546.14718332; Eh
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