III.F.1. (I.A.4.) |
List of which barriers to internal rotation calculations are completed at wB97X-D /cc-pVTZ
Species | Name | Rotor type |
---|---|---|
BH3NH3 | borane ammonia | BH3 |
H2O2 | Hydrogen peroxide | OH |
H2O2+ | Hydrogen peroxide cation | OH |
HOSH | hydrogen thioperoxide | OH |
O3H+ | protonated ozone | OH |
HSSSH | trisulfane | SH |
CH3CHO | Acetaldehyde | CH3 |
CH3CH2OH | Ethanol | OH |
CH3CH2SH | ethanethiol | SH |
CH2FOH | fluoromethanol | OH |
C2H5F | fluoroethane | CH3 |
CH3CH2CH2CH3 | Butane | CH2CH3 |
C2H2O2 | Ethanedial | CHO |
CH3ONO | Methyl nitrite | NO |
CH2CHCHO | Acrolein | CHO |
CHOCH2OH | hydroxy acetaldehyde | OH |
CH3CH2CHO | Propanal | CHO |
C2H6O2 | 1,2-Ethanediol | OCCO |
C3H7OH | 1-Propanol | OH |
C3H7OH | 1-Propanol | OH |
C3H7SH | 1-Propanethiol | SH |
FONO | Nitrosyl hypofluorite | NO |
ClONO | chlorine nitrite | NO |
ClOOCl | Dichlorine dioxide | OCl |
FSSF | Difluorodisulfane | SF |
CH2ClCHO | chloroacetaldehyde | CHO |
C2H4F2 | 1,2-difluoroethane | CH2F |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | CH2F |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | CH2Cl |
CH2BrCH2Cl | 1-bromo-2-chloroethane | CH2Cl |
CH2BrCH2Br | Ethane, 1,2-dibromo- | CH2Br |
CH2CHCH2F | Allyl Fluoride | CH2F |
CH2FCH2CH3 | 1-Fluoropropane | CH2F |
CH2ClCH2CH3 | Propane, 1-chloro- | CH2Cl |
CH3CH2CH2Br | n-propyl bromide | CH2Br |
CHOOCHO | diformyl ether | CHO |
CHCl2CHO | dichloroacetaldehyde | CHO |
CH3CF3 | Ethane, 1,1,1-trifluoro- | CH3 |
CHF2CH2F | Ethane, 1,1,2-trifluoro | CH2F |
CH2ClCHCl2 | 1,1,2-trichloroethane | CH2Cl |
CH2FCH2CH2F | 1,3-difluoropropane | CH2F |
C4H4N2 | Succinonitrile | CH2CN |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | CHF2 |
CHCl2CHCl2 | Ethane, 1,1,2,2-tetrachloro- | CHCl2 |
C5H4O2 | furfural | CHO |
CF3CHF2 | pentafluoroethane | CHF2 |
CHCl2CClF2 | Ethane, 1,2,2-trichloro-1,1-difluoro- | CClF2 |
CF2ClCF2Cl | 1,2-Dichloro-1,1,2,2-tetrafluoroethane | CF2Cl |
C12H10 | biphenyl | C6H5 |
C14H14 | Bibenzyl | benzyl |