Browsing by Author Serapian, Stefano

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg31-Jan-2017_1-2_transition_state_Optimization_and_Frequencies_part1Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point Structure---1568.60225803; 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_1_def2TZVP_single_point_onlySerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--5758.39933110; Eh
thumbnail.jpeg31-Jan-2017_1_def2TZVP_singlepointSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--1568.91473752; Eh
thumbnail.jpeg31-Jan-2017_1_def2TZVP_singlepointSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--5758.37361549; Eh
thumbnail.jpeg31-Jan-2017_1_Optimization_and_FrequenciesSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBE1PBE--1298.49164836; Eh
thumbnail.jpeg31-Jan-2017_1_Optimization_and_FrequenciesSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBE1PBE--1568.57414990; Eh
thumbnail.jpeg31-Jan-2017_1_Optimization_and_FrequenciesSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBE1PBE--1568.60524371; Eh
thumbnail.jpeg31-Jan-2017_1_Optimization_and_Frequencies_part1Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBE1PBED95(d); SDD-5546.14293477; Eh
thumbnail.jpeg31-Jan-2017_1_Optimization_and_Frequencies_part1Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point Structure-D95(d); SDD-5546.13533497; 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_part2Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBED95(d); SDD-5546.14293477; Eh
thumbnail.jpeg31-Jan-2017_1_Optimization_and_Frequencies_part2Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point Structure-D95(d); SDD-5546.13344183; 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_Optimization_and_Frequencies_part3Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point Structure-D95(d); SDD-5546.14232152; Eh
thumbnail.jpeg31-Jan-2017_1_Optimization_and_Frequencies_part4Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point Structure---5546.14230805; Eh
thumbnail.jpeg31-Jan-2017_1_Optimization_and_Frequencies_part5Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point Structure---5546.12246115; Eh
thumbnail.jpeg31-Jan-2017_1_Optimization_and_Frequencies_part6Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point Structure---5546.14232257; Eh
thumbnail.jpeg31-Jan-2017_1_Optimization_and_Frequencies_part7Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBE1PBE--5546.14258597; Eh
thumbnail.jpeg31-Jan-2017_1_Optimization_and_Frequencies_part8Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--5546.14258599; Eh