Browsing by Subject Transition metals

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:  
Showing results 170 to 189 of 374 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Apr-2024/CHD/parallel/TS/antiferro FeIIIOH_CHD_carboxylate_untethered_PARALLEL_TS_antiferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-2571.55121032; Eh
thumbnail.jpeg29-Apr-2024/CHD/parallel/TS/antiferro FeIIIOH_CHD_Cl_PARALLEL_TS_antiferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-2803.31945278; Eh
thumbnail.jpeg29-Apr-2024/CHD/parallel/TS/antiferro FeIIIOH_CHD_CN_PARALLEL_TS_antiferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-2435.96876387; Eh
thumbnail.jpeg29-Apr-2024/CHD/parallel/TS/antiferro FeIIIOH_CHD_N3_PARALLEL_TS_antiferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-2507.29273131; Eh
thumbnail.jpeg29-Apr-2024/CHD/parallel/TS/antiferro FeIIIOH_CHD_NC_PARALLEL_TS_antiferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-2435.97040331; Eh
thumbnail.jpeg29-Apr-2024/CHD/parallel/TS/antiferro FeIIIOH_CHD_NCS_PARALLEL_TS_antiferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-2834.10327147; Eh
thumbnail.jpeg29-Apr-2024/CHD/parallel/TS/antiferro FeIIIOH_CHD_OH_PARALLEL_TS_antiferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.02Geometry optimization TSUB3LYPDEF2SVP-2418.97195954; Eh
thumbnail.jpeg29-Apr-2024/CHD/parallel/TS/antiferro FeIIIOH_CHD_OOCCF3_PARALLEL_TS_antiferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.02Geometry optimization TSUB3LYPDEF2SVP-2418.97195954; Eh
thumbnail.jpeg29-Apr-2024/CHD/parallel/TS/ferro FeIIIOH_CHD_Br_PARALLEL_TS_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.02Geometry optimization TSUB3LYPDEF2SVP-4917.1043273; Eh
thumbnail.jpeg29-Apr-2024/CHD/parallel/TS/ferro FeIIIOH_CHD_carboxylate-tethered_PARALLEL_TS_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.02Geometry optimization TSUB3LYPDEF2SVP-2531.05701525; Eh
thumbnail.jpeg29-Apr-2024/CHD/parallel/TS/ferro FeIIIOH_CHD_carboxylate-untethered_PARALLEL_TS_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.02Geometry optimization TSUB3LYPDEF2SVP-2571.55076578; Eh
thumbnail.jpeg29-Apr-2024/CHD/parallel/TS/ferro FeIIIOH_CHD_Cl_PARALLEL_TS_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.02Geometry optimization TSUB3LYPDEF2SVP-2803.31654853; Eh
thumbnail.jpeg29-Apr-2024/CHD/parallel/TS/ferro FeIIIOH_CHD_CN_PARALLEL_TS_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-2435.97263151; Eh
thumbnail.jpeg29-Apr-2024/CHD/parallel/TS/ferro FeIIIOH_CHD_N3_PARALLEL_TS_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.02Geometry optimization TSUB3LYPDEF2SVP-2507.29189821; Eh
thumbnail.jpeg29-Apr-2024/CHD/parallel/TS/ferro FeIIIOH_CHD_NC_PARALLEL_TS_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.02Geometry optimization TSUB3LYPDEF2SVP-2435.96983883; Eh
thumbnail.jpeg29-Apr-2024/CHD/parallel/TS/ferro FeIIIOH_CHD_NCS_PARALLEL_TS_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.02Geometry optimization TSUB3LYPDEF2SVP-2834.10151238; Eh
thumbnail.jpeg29-Apr-2024/CHD/parallel/TS/ferro FeIIIOH_CHD_NH2_PARALLEL_TS_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-2399.09480047; Eh
thumbnail.jpeg29-Apr-2024/CHD/parallel/TS/ferro FeIIIOH_CHD_OH_PARALLEL_TS_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-2418.97625196; Eh
thumbnail.jpeg29-Apr-2024/CHD/parallel/TS/ferro FeIIIOH_CHD_OOCCF3_PARALLEL_TS_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.02Geometry optimization TSUB3LYPDEF2SVP-2869.04834654; Eh
thumbnail.jpeg29-Apr-2024/CHD/parallel/TS/ferro FeIIIOH_CHD_thiolate_PARALLEL_TS_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-2779.98074471; Eh