III.F.1. (I.A.4.) |
List of which barriers to internal rotation calculations are completed at B3LYP /aug-cc-pVTZ
Species | Name | Rotor type |
---|---|---|
H2O2 | Hydrogen peroxide | OH |
H2O2+ | Hydrogen peroxide cation | OH |
CH3OH+ | Methyl alcohol cation | OH |
CuCN | Copper cyanide | CuCN |
CH3CH2NH2 | Ethylamine | NH2 |
O3H+ | protonated ozone | OH |
HSSSH | trisulfane | SH |
HOClO | Chlorous acid | OClOH |
HOCH2CN | cyanomethanol | OH |
CHOCH2OH | hydroxy acetaldehyde | CHO |
C3H7OH | 1-Propanol | CH2CH3 |
FONO | Nitrosyl hypofluorite | NO |
FOOF | Perfluoroperoxide | OF |
ClOOCl | Dichlorine dioxide | OCl |
H2SO4 | Sulfuric acid | OH |
H2SO4 | Sulfuric acid | OH |