III.F.1. (I.A.4.) |
List of which barriers to internal rotation calculations are completed at CCSD /aug-cc-pVTZ
Species | Name | Rotor type |
---|---|---|
N2H4 | Hydrazine | NH2 |
BH3NH3 | borane ammonia | BH3 |
H2O2 | Hydrogen peroxide | OH |
CH3OH+ | Methyl alcohol cation | OH |
CuCN | Copper cyanide | CuCN |
O3H+ | protonated ozone | OH |
HSSSH | trisulfane | SH |
HOCH2CN | cyanomethanol | OH |
FOOF | Perfluoroperoxide | OF |
ClOOCl | Dichlorine dioxide | OCl |
CH2FCHO | Fluoroacetaldehyde | CHO |
CH2ClCHO | chloroacetaldehyde | CHO |
C2H4F2 | 1,2-difluoroethane | CH2F |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | CH2Cl |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | CHF2 |