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Showing results 105 to 124 of 4618 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Apr-2024/2F-CHD/parallel/TS/ferro FeIIIOH_2F-CHD_CN_PARALLEL_TS_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-2634.29235300; Eh
thumbnail.jpeg29-Apr-2024/2F-CHD/parallel/TS/ferro FeIIIOH_2F-CHD_N3_PARALLEL_TS_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-2705.60938084; Eh
thumbnail.jpeg29-Apr-2024/2F-CHD/parallel/TS/ferro FeIIIOH_2F-CHD_NC_PARALLEL_TS_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-2634.28953299; Eh
thumbnail.jpeg29-Apr-2024/2F-CHD/parallel/TS/ferro FeIIIOH_2F-CHD_NCS_PARALLEL_TS_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-3032.42147491; Eh
thumbnail.jpeg29-Apr-2024/2F-CHD/parallel/TS/ferro FeIIIOH_2F-CHD_NH2_PARALLEL_TS_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUB3LYPDEF2SVP-2597.41981976; Eh
thumbnail.jpeg29-Apr-2024/2F-CHD/parallel/TS/ferro FeIIIOH_2F-CHD_OH_PARALLEL_TS_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-2617.29935682; Eh
thumbnail.jpeg29-Apr-2024/2F-CHD/parallel/TS/ferro FeIIIOH_2F-CHD_OOCCF3_PARALLEL_TS_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-3067.36857436; Eh
thumbnail.jpeg29-Apr-2024/2F-CHD/parallel/TS/ferro FeIIIOH_2F-CHD_thiolate_PARALLEL_TS_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-2978.30421152; Eh
thumbnail.jpeg15-Dec-20212g_(from_endo)vila, jordiGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPCC-PVTZ-1769.8159023; Eh
thumbnail.jpeg15-Dec-20212g_(from_exo)vila, jordiGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPCC-PVTZ-1769.8159023; Eh
thumbnail.jpeg6-Nov-20172prim_FeBorowski, TomaszGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; B3LYP; AMBER--
thumbnail.jpeg23-Jun-20203Miłaczewska, AnnaGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYPGEN-3393.6776097; Eh
thumbnail.jpeg8-Jan-20243Borowski, TomaszGaussian; 16; ES64L-G16RevC.01Single point StructureUB3LYPDEF2TZVP-4085.934271; Eh
thumbnail.jpeg8-Jan-20243_CH3CNBorowski, TomaszGaussian; 16; ES64L-G16RevC.01Single point StructureUB3LYPDEF2TZVP-3457.5952856; Eh
thumbnail.jpeg8-Jan-20243_ClBorowski, TomaszGaussian; 16; ES64L-G16RevC.01Single point StructureUB3LYPDEF2TZVP-3785.1843967; Eh
thumbnail.jpeg8-Jan-20243_Cl_H2OBorowski, TomaszGaussian; 16; ES64L-G16RevC.01Single point StructureUB3LYPDEF2TZVP-3861.6618924; Eh
thumbnail.jpeg8-Jan-20243_Cl_H2O_C_C_ProdBorowski, TomaszGaussian; 16; ES64L-G16RevC.01Single point StructureUB3LYPDEF2TZVP-4012.2167923; Eh
thumbnail.jpeg8-Jan-20243_Cl_H2O_O2Borowski, TomaszGaussian; 16; ES64L-G16RevC.01Single point StructureUB3LYPDEF2TZVP-4012.0558091; Eh
thumbnail.jpeg8-Jan-20243_Cl_H2O_P1Borowski, TomaszGaussian; 16; ES64L-G16RevC.01Single point StructureUB3LYPDEF2TZVP-4012.0550247; Eh
thumbnail.jpeg8-Jan-20243_Cl_H2O_P2Borowski, TomaszGaussian; 16; ES64L-G16RevC.01Single point StructureUB3LYPDEF2TZVP-4012.0716583; Eh
Showing results 105 to 124 of 4618 < previous   next >