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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Apr-2024/2F-CHD/crossed/TS/ferro FeIIIOH_2F-CHD_NH2_CROSSED_TS_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUB3LYPDEF2SVP-2597.41671601; Eh
thumbnail.jpeg29-Apr-2024/2F-CHD/crossed/TS/ferro FeIIIOH_2F-CHD_NCS_CROSSED_TS_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-3032.42059570; Eh
thumbnail.jpeg29-Apr-2024/2F-CHD/crossed/TS/ferro FeIIIOH_2F-CHD_NC_CROSSED_TS_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-2634.28775202; Eh
thumbnail.jpeg29-Apr-2024/2F-CHD/crossed/TS/ferro FeIIIOH_2F-CHD_N3_CROSSED_TS_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-2705.60964002; Eh
thumbnail.jpeg29-Apr-2024/2F-CHD/crossed/TS/ferro FeIIIOH_2F-CHD_CN_CROSSED_TS_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-2634.29104885; Eh
thumbnail.jpeg29-Apr-2024/2F-CHD/crossed/TS/ferro FeIIIOH_2F-CHD_Cl_CROSSED_TS_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-3001.63376791; Eh
thumbnail.jpeg29-Apr-2024/2F-CHD/crossed/TS/ferro FeIIIOH_2F-CHD_carboxylate-untethered_CROSSED_TS_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-2769.86966492; Eh
thumbnail.jpeg29-Apr-2024/2F-CHD/crossed/TS/ferro FeIIIOH_2F-CHD_carboxylate-tethered_CROSSED_TS_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-2729.37854675; Eh
thumbnail.jpeg29-Apr-2024/2F-CHD/crossed/TS/antiferro FeIIIOH_2F-CHD_OOCCF3_CROSSED_TS_antiferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUB3LYPDEF2SVP-3067.37206414; Eh
thumbnail.jpeg29-Apr-2024/2F-CHD/crossed/TS/antiferro FeIIIOH_2F-CHD_N3_CROSSED_TS_antiferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-2705.61131250; Eh
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