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

Species with point groups that differ from experiment at B3LYPultrafine/6-31+G**

  Point group
Species Name Experimental Calculated
HDO Water-d1 Cs C2v
NH3NH3 Ammonia Dimer C2h Cs
NH3NH3 Ammonia Dimer C2h Cs
H2OH2O water dimer Cs C1
H2OH2CO water formaldehyde dimer Cs C1
H2OHCOOH Water formic acid dimer 1 Cs C1
C5H8 1,2-Pentadiene Cs C1