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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Apr-2024/2F-CHD/parallel/RC/ferro FeIIIOH_2F-CHD_Cl_PARALLEL_RC_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUB3LYPDEF2SVP-3001.65191467; Eh
thumbnail.jpeg29-Apr-2024/2F-CHD/parallel/RC/ferro FeIIIOH_2F-CHD_CN_PARALLEL_RC_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUB3LYPDEF2SVP-2634.3140596; Eh
thumbnail.jpeg29-Apr-2024/2F-CHD/parallel/RC/ferro FeIIIOH_2F-CHD_N3_PARALLEL_RC_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUB3LYPDEF2SVP-2705.6266793; Eh
thumbnail.jpeg29-Apr-2024/2F-CHD/parallel/RC/ferro FeIIIOH_2F-CHD_NC_PARALLEL_RC_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUB3LYPDEF2SVP-2634.3081652; Eh
thumbnail.jpeg29-Apr-2024/2F-CHD/parallel/RC/ferro FeIIIOH_2F-CHD_NCS_PARALLEL_RC_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUB3LYPDEF2SVP-3032.4398694; Eh
thumbnail.jpeg29-Apr-2024/2F-CHD/parallel/RC/ferro FeIIIOH_2F-CHD_NH2_PARALLEL_RC_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUB3LYPDEF2SVP-2597.44794965; Eh
thumbnail.jpeg29-Apr-2024/2F-CHD/parallel/RC/ferro FeIIIOH_2F-CHD_OH_PARALLEL_RC_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUB3LYPDEF2SVP-2617.3243955; Eh
thumbnail.jpeg29-Apr-2024/2F-CHD/parallel/RC/ferro FeIIIOH_2F-CHD_OOCCF3_PARALLEL_RC_ferroWojdyła, ZuzannaGaussian; 16Single point StructureUB3LYPDEF2SVP-3067.3843791; Eh
thumbnail.jpeg29-Apr-2024/2F-CHD/parallel/RC/ferro FeIIIOH_2F-CHD_thiolate_PARALLEL_RC_ferroWojdyła, ZuzannaGaussian; 16Single point StructureUB3LYPDEF2SVP-2978.3260618; Eh
thumbnail.jpeg29-Apr-2024/2F-CHD/parallel/TS/antiferro FeIIIOH_2F-CHD_Br_PARALLEL_TS_antiferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-5115.43809960; Eh
thumbnail.jpeg29-Apr-2024/2F-CHD/parallel/TS/antiferro FeIIIOH_2F-CHD_carboxylate-tethered_PARALLEL_TS_antiferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-2729.37842854; Eh
thumbnail.jpeg29-Apr-2024/2F-CHD/parallel/TS/antiferro FeIIIOH_2F-CHD_carboxylate-untethered_PARALLEL_TS_antiferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-2769.87159321; Eh
thumbnail.jpeg29-Apr-2024/2F-CHD/parallel/TS/antiferro FeIIIOH_2F-CHD_Cl_PARALLEL_TS_antiferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-3001.64123418; Eh
thumbnail.jpeg29-Apr-2024/2F-CHD/parallel/TS/antiferro FeIIIOH_2F-CHD_CN_PARALLEL_TS_antiferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-2634.28781454; Eh
thumbnail.jpeg29-Apr-2024/2F-CHD/parallel/TS/antiferro FeIIIOH_2F-CHD_N3_PARALLEL_TS_antiferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-2705.61573313; Eh
thumbnail.jpeg29-Apr-2024/2F-CHD/parallel/TS/antiferro FeIIIOH_2F-CHD_NC_PARALLEL_TS_antiferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-2634.28966458; Eh
thumbnail.jpeg29-Apr-2024/2F-CHD/parallel/TS/antiferro FeIIIOH_2F-CHD_NCS_PARALLEL_TS_antiferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-3032.42147491; Eh
thumbnail.jpeg29-Apr-2024/2F-CHD/parallel/TS/antiferro FeIIIOH_2F-CHD_NH2_PARALLEL_TS_antiferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-2597.42023288; Eh
thumbnail.jpeg29-Apr-2024/2F-CHD/parallel/TS/antiferro FeIIIOH_2F-CHD_OH_PARALLEL_TS_antiferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.02Geometry optimization TSUB3LYPDEF2SVP-2617.29893859; Eh
thumbnail.jpeg29-Apr-2024/2F-CHD/parallel/TS/antiferro FeIIIOH_2F-CHD_OOCCF3_PARALLEL_TS_antiferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-3067.37039900; Eh