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Species with point groups that differ from experiment at MP2=FULL/aug-cc-pVTZ

  Point group
Species Name Experimental Calculated
BH3+ boron trihydride cation D3h C2v
HDO Water-d1 Cs C2v
AlH3+ aluminum trihydride cation D3h Cs
C2H4+ Ethylene cation D2h D2
C2H4+ Ethylene cation D2h D2
NH3NH3 Ammonia Dimer Cs C2h
C3H3+ cyclopropenyl cation D3h Cs
ONNO NO dimer C2h C2v
ONNO NO dimer C2h C2v
SO3- Sulfur trioxide anion D3h C3v
SO3- Sulfur trioxide anion D3h C3v
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
SeO3 selenium trioxide C3v D3h
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- C1 C2
C7H7+ cycloheptatrienyl cation D7h Cs
C4F4 tetrafluorcyclobutadiene C2h D4h