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Showing results 120 to 139 of 374 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg25-Oct-2023/CF3PYP A2Lledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRM06CC-PVDZ-6401.68396609; Eh
thumbnail.jpeg25-Oct-2023/CF3PYP A3Lledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRM06CC-PVDZ-6480.23237845; Eh
thumbnail.jpeg25-Oct-2023/CF3PYP A4Lledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRM06CC-PVDZ-6480.22453184; Eh
thumbnail.jpeg25-Oct-2023/CF3PYP CF3PYPLledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRM06CC-PVDZ-3105.61681188; Eh
thumbnail.jpeg25-Oct-2023/CF3PYP TSA3A4Lledó, AgustíGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRM06CC-PVDZ-6480.21050897; Eh
thumbnail.jpeg29-Apr-2024/CHD/crossed/TS/antiferro FeIIIOH_CHD_Br_CROSSED_TS_antiferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-4917.11574840; Eh
thumbnail.jpeg29-Apr-2024/CHD/crossed/TS/antiferro FeIIIOH_CHD_carboxylate-tethered_CROSSED_TS_antiferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-2531.05945965; Eh
thumbnail.jpeg29-Apr-2024/CHD/crossed/TS/antiferro FeIIIOH_CHD_carboxylate-untethered_CROSSED_TS_antiferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-2571.55067530; Eh
thumbnail.jpeg29-Apr-2024/CHD/crossed/TS/antiferro FeIIIOH_CHD_Cl_CROSSED_TS_antiferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-2803.31557367; Eh
thumbnail.jpeg29-Apr-2024/CHD/crossed/TS/antiferro FeIIIOH_CHD_CN_CROSSED_TS_antiferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-2435.96786005; Eh
thumbnail.jpeg29-Apr-2024/CHD/crossed/TS/antiferro FeIIIOH_CHD_NC_CROSSED_TS_antiferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-2435.96861830; Eh
thumbnail.jpeg29-Apr-2024/CHD/crossed/TS/antiferro FeIIIOH_CHD_NCS_CROSSED_TS_antiferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-2834.10072119; Eh
thumbnail.jpeg29-Apr-2024/CHD/crossed/TS/antiferro FeIIIOH_CHD_OH_CROSSED_TS_antiferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.02Geometry optimization TSUB3LYPDEF2SVP-2418.959913; Eh
thumbnail.jpeg29-Apr-2024/CHD/crossed/TS/antiferro FeIIIOH_CHD_OOCCF3_CROSSED_TS_antiferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-2869.05202036; Eh
thumbnail.jpeg29-Apr-2024/CHD/crossed/TS/ferro FeIIIOH_CHD_Br_CROSSED_TS_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.02Geometry optimization TSUB3LYPDEF2SVP-4917.11324959; Eh
thumbnail.jpeg29-Apr-2024/CHD/crossed/TS/ferro FeIIIOH_CHD_carboxylate-tethered_CROSSED_TS_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUB3LYPDEF2SVP-2531.05892129; Eh
thumbnail.jpeg29-Apr-2024/CHD/crossed/TS/ferro FeIIIOH_CHD_carboxylate-untethered_CROSSED_TS_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.02Geometry optimization TSUB3LYPDEF2SVP-2571.55106384; Eh
thumbnail.jpeg29-Apr-2024/CHD/crossed/TS/ferro FeIIIOH_CHD_Cl_CROSSED_TS_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.02Geometry optimization TSUB3LYPDEF2SVP-2803.304898; Eh
thumbnail.jpeg29-Apr-2024/CHD/crossed/TS/ferro FeIIIOH_CHD_CN_CROSSED_TS_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-2435.97064401; Eh
thumbnail.jpeg29-Apr-2024/CHD/crossed/TS/ferro FeIIIOH_CHD_N3_CROSSED_TS_ferroWojdyła, ZuzannaGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUB3LYPDEF2SVP-2507.29019735; Eh
Showing results 120 to 139 of 374 < previous   next >