1. UdG

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Collection hits:
Collection Name
OH_rebound
Item hits:
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Apr-2024/CHD/parallel/RC/antiferro FeIIIOH_CHD_OH_PARALLEL_RC_antiferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUB3LYPDEF2SVP-2418.99102415; Eh
thumbnail.jpeg29-Apr-2024/2F-CHD/parallel/RC/antiferro FeIIIOH_2F-CHD_N3_PARALLEL_RC_antiferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUB3LYPDEF2SVP-2705.6386346; 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_Br_PARALLEL_TS_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.02Geometry optimization TSUB3LYPDEF2SVP-4917.1043273; 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/RC/ferro FeIIIOH_CHD_NC_PARALLEL_RC_ferroWojdyła, ZuzannaGaussian; 16Single point StructureUB3LYPDEF2SVP-2435.974704; 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.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/crossed/TS/ferro FeIIIOH_CHD_thiolate_CROSSED_TS_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUB3LYPDEF2SVP-2779.97142090; Eh
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