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IV.D.3.a. (XVIII.A.3.)

Species with point groups that differ from experiment at LSDA/aug-cc-pVTZ

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
BH3- boron trihydride anion C3v D3h
HDO Water-d1 Cs C2v
NH2CONH2 Urea Cs C2
SO3- Sulfur trioxide anion D3h C3v
SeO3 selenium trioxide C3v D3h
CBr2F2 Methane, dibromodifluoro- C2v Cs
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h