return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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List of which barriers to internal rotation calculations are completed at CCSD(T) /6-31G*

Species Name Rotor type
C2H5 Ethyl radical CH3
H2O2 Hydrogen peroxide OH
H2S2 Disulfane SH
CH3OH Methyl alcohol OH
HNO2 Nitrous acid OH
B2F4 Diboron tetrafluoride BF2