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Species with point groups that differ from experiment at G3MP2

  Point group
Species Name Experimental Calculated
C2H4+ Ethylene cation D2h D2
NH3NH3 Ammonia Dimer Cs C2h
MgOH magnesium hydroxide C∞v Cs
BO2 Boron dioxide D∞h C∞v
C6H12 hex-1-ene C1 Cs