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

  Point group
Species Name Experimental Calculated
HCCH- acetylene anion C2h D∞h
NH3NH3 Ammonia Dimer C2h Cs
NH3NH3 Ammonia Dimer C2h Cs
CH3OHH2O methanol water dimer Cs C1
HCONHCH3 N-methylformamide Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C4F4 tetrafluorcyclobutadiene C2h D4h