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

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

  Point group
Species Name Experimental Calculated
NH3NH3 Ammonia Dimer C2h Cs
NH3NH3 Ammonia Dimer C2h Cs
H2OH2CO water formaldehyde dimer Cs C1
CH3OHH2O methanol water dimer Cs C1
NH2CONH2 Urea Cs C2
H2OHCOOH Water formic acid dimer 1 Cs C1
SeO3 selenium trioxide C3v D3h
CBr2F2 Methane, dibromodifluoro- C2v Cs
C4F4 tetrafluorcyclobutadiene C2h D4h