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Species with point groups that differ from experiment at PBEPBEultrafine/3-21G

  Point group
Species Name Experimental Calculated
NH3NH3 Ammonia Dimer Cs C2h
NH3NH3 Ammonia Dimer Cs C2h
H2OH2O water dimer Cs Ci
H2OH2O water dimer Cs C1
H2ONH3 Water Ammonia Dimer Cs C1
H2OH2CO water formaldehyde dimer Cs C1
CH3OHH2O methanol water dimer Cs C1
H2OHCOOH Water formic acid dimer 1 Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C2H5NO3 Nitric acid, ethyl ester C1 Cs
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- C1 C2