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

Species with point groups that differ from experiment at B3LYPultrafine/3-21G

  Point group
Species Name Experimental Calculated
NH3NH3 Ammonia Dimer C2h Cs
H2OH2O water dimer Cs Ci
H2ONH3 Water Ammonia Dimer Cs C1
H2OH2CO water formaldehyde dimer Cs C1
H2OHCOOH Water formic acid dimer 1 Cs C1