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

Species with point groups that differ from experiment at MP2FC/aug-cc-pVTZ

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
BH3- boron trihydride anion C3v D3h
HDO Water-d1 Cs C2v
C2H4+ Ethylene cation D2h D2
HCN- Hydrogen cyanide anion Cs C∞v
NH3NH3 Ammonia Dimer C2h Cs
CH3O Methoxy radical C3v C1
CH3S thiomethoxy C3v C1
H2OH2CO water formaldehyde dimer Cs C1
H2OHCOOH Water formic acid dimer 1 Cs C1
CH3OOCH3 dimethylperoxide C2h C2
SO3- Sulfur trioxide anion D3h C3v