return to home page

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

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

  Point group
Species Name Experimental Calculated
NH3NH3 Ammonia Dimer C2h Cs
NH3NH3 Ammonia Dimer C2h Cs
H2OH2CO water formaldehyde dimer Cs C1
CH3OHH2O methanol water dimer Cs C1
H2OHCOOH Water formic acid dimer 1 Cs C1