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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg2-Sep-2023/Me_radical_addn/2iodomxylene 2iodomxylene_tzvpNelson, DavidGaussian; 16; ES64L-G16RevC.01Single point StructureRMN15DEF2TZVP-606.9811594; Eh
thumbnail.jpeg2-Sep-2023/Me_radical_addn/2iodomxylene+Me_rad_prod_4pos 2iodomxylene+Me_rad_prod_4pos_tzvpNelson, DavidGaussian; 16; ES64L-G16RevC.01Single point StructureUMN15DEF2TZVP-646.7973866; Eh
thumbnail.jpeg2-Sep-2023/P_radicals/PPh3/PPh4-rad PPh4-rad_tzvp-as-catNelson, DavidGaussian; 16; ES64L-G16RevC.01Single point StructureUMN15DEF2TZVP-1266.8477122; Eh
thumbnail.jpeg2-Sep-2023/P_radicals/PPh3/PPh4-cat PPh4-cat_tzvp-as-radNelson, DavidGaussian; 16; ES64L-G16RevC.01Single point StructureUMN15DEF2TZVP-1266.9510636; Eh
thumbnail.jpeg2-Sep-2023/P_radicals/PPh3/PPh4-rad PPh4-rad_tzvpNelson, DavidGaussian; 16; ES64L-G16RevC.01Single point StructureUMN15DEF2TZVP-1266.9563468; Eh
thumbnail.jpeg2-Sep-2023/P_radicals/dppf/dppf+Me-cat dppf+Me-cat_tzvp-as-radicalNelson, DavidGaussian; 16; ES64L-G16RevC.01Single point StructureUMN15DEF2TZVP-3297.5306672; Eh
thumbnail.jpeg2-Sep-2023/P_radicals/dppf/dppf+Ph-cat dppf+Ph-cat_tzvp-as-radNelson, DavidGaussian; 16; ES64L-G16RevC.01Single point StructureUMN15DEF2TZVP-3489.0952168; Eh
thumbnail.jpeg2-Sep-2023/P_radicals/PCy3/PhPCy3-rad PhPCy3-rad_tzvp-as-cationNelson, DavidGaussian; 16; ES64L-G16RevC.01Single point StructureUMN15DEF2TZVP-1277.6698114; Eh
thumbnail.jpeg2-Sep-2023/P_radicals/PCy3/PhPCy3-cat PhPCy3-cat_tzvp-as-radicalNelson, DavidGaussian; 16; ES64L-G16RevC.01Single point StructureUMN15DEF2TZVP-1277.7648667; Eh
thumbnail.jpeg2-Sep-2023/P_radicals/PCy3/PCy3+Ph-rad_TS PCy3+Ph-rad_TS_tzvpNelson, DavidGaussian; 16; ES64L-G16RevC.01Single point StructureUMN15DEF2TZVP-1277.7470684; Eh
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