1. Barcelona Supercomputing Center

Browsing by Subject Dehydrogenative Coupling

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Showing results 1 to 20 of 78  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required5-Jan-20251Schmidtke, Inga LenaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM06DEF2SVP DEF2TZVP-24126.1326125; Eh
Login required5-Jan-202510Schmidtke, Inga LenaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM06DEF2SVP DEF2TZVP-24199.8941822; Eh
Login required5-Jan-202511Schmidtke, Inga LenaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM06DEF2SVP DEF2TZVP-24432.059807; Eh
Login required5-Jan-202512Schmidtke, Inga LenaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM06DEF2SVP DEF2TZVP-24432.0526941; Eh
Login required5-Jan-202513Schmidtke, Inga LenaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM06DEF2SVP DEF2TZVP-24663.0016983; Eh
Login required5-Jan-202515eSchmidtke, Inga LenaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM06DEF2SVP DEF2TZVP-24279.6957433; Eh
Login required5-Jan-202515mSchmidtke, Inga LenaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM06DEF2SVP DEF2TZVP-24240.4007843; Eh
Login required5-Jan-202516eSchmidtke, Inga LenaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM06DEF2SVP DEF2TZVP-24278.4960976; Eh
Login required5-Jan-202517Schmidtke, Inga LenaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM06DEF2SVP DEF2TZVP-24126.0922459; Eh
Login required5-Jan-202518Schmidtke, Inga LenaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM06DEF2SVP DEF2TZVP-24126.0987518; Eh
Login required5-Jan-202519Schmidtke, Inga LenaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM06DEF2SVP DEF2TZVP-24278.4629598; Eh
Login required5-Jan-20252Schmidtke, Inga LenaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM06DEF2SVP DEF2TZVP-24430.8423811; Eh
Login required5-Jan-202520Schmidtke, Inga LenaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM06DEF2SVP DEF2TZVP-24278.4622184; Eh
Login required5-Jan-202521Schmidtke, Inga LenaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM06DEF2SVP DEF2TZVP-24240.3941535; Eh
Login required5-Jan-202521eSchmidtke, Inga LenaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM06DEF2SVP DEF2TZVP-24279.6874793; Eh
Login required5-Jan-202522Schmidtke, Inga LenaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM06DEF2SVP DEF2TZVP-24240.4000298; Eh
Login required5-Jan-202523Schmidtke, Inga LenaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM06DEF2SVP DEF2TZVP-24240.400567; Eh
Login required5-Jan-202524mSchmidtke, Inga LenaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM06DEF2SVP DEF2TZVP-24471.3593514; Eh
Login required5-Jan-202524oSchmidtke, Inga LenaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM06DEF2SVP DEF2TZVP-24471.3571018; Eh
Login required5-Jan-202524pSchmidtke, Inga LenaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM06DEF2SVP DEF2TZVP-24471.360219; Eh
Showing results 1 to 20 of 78  next >