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

Species with point groups that differ from experiment at B3LYP/6-311+G(3df,2pd)

  Point group
Species Name Experimental Calculated
NH3NH3 Ammonia Dimer C2h Cs
NH3NH3 Ammonia Dimer C2h Cs
H2OH2CO water formaldehyde dimer Cs C1
ONNO NO dimer C2h C2v
H2OHCOOH Water formic acid dimer 1 Cs C1
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1